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90072-36-9 | 2H-Pyrido[4,3-e]-1,4-diazepine-2-thione, 1,3-dihydro-5-phenyl-
CAS No: 90072-36-9 Catalog No: AG00H8B2 MDL No:
Product Description
Catalog Number:
AG00H8B2
Chemical Name:
2H-Pyrido[4,3-e]-1,4-diazepine-2-thione, 1,3-dihydro-5-phenyl-
CAS Number:
90072-36-9
Molecular Formula:
C14H11N3S
Molecular Weight:
253.3222
IUPAC Name:
5-phenyl-1,3-dihydropyrido[4,3-e][1,4]diazepine-2-thione
InChI:
InChI=1S/C14H11N3S/c18-13-9-16-14(10-4-2-1-3-5-10)11-8-15-7-6-12(11)17-13/h1-8H,9H2,(H,17,18)
InChI Key:
XMALLXVWJFICAY-UHFFFAOYSA-N
SMILES:
S=C1CN=C(c2c(N1)ccnc2)c1ccccc1
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.323g/mol
Monoisotopic Mass:
253.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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