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126554-05-0 | Carbamimidothioic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester
CAS No: 126554-05-0 Catalog No: AG000SX9 MDL No:
Product Description
Catalog Number:
AG000SX9
Chemical Name:
Carbamimidothioic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester
CAS Number:
126554-05-0
Molecular Formula:
C12H18N2S
Molecular Weight:
222.3497
IUPAC Name:
(4-tert-butylphenyl)methyl carbamimidothioate
InChI:
InChI=1S/C12H18N2S/c1-12(2,3)10-6-4-9(5-7-10)8-15-11(13)14/h4-7H,8H2,1-3H3,(H3,13,14)
InChI Key:
FCYJFUBBEMGBSN-UHFFFAOYSA-N
SMILES:
NC(=N)SCc1ccc(cc1)C(C)(C)C
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.119g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
222.35g/mol
Monoisotopic Mass:
222.119g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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