S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate

C10H12ClNOS — CID 134123075

IUPACS-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
SMILESCC(C)SC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNOS/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,12H2,1-2H3
InChIKeyJNLSDTFQADSHNF-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.20
Rot. Bonds2

About S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate

S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate (PubChem CID 134123075) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
PubChem CID134123075
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC NameS-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
SMILESCC(C)SC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNOS/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,12H2,1-2H3
InChIKeyJNLSDTFQADSHNF-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-methyl 2-amino-5-chlorobenzenecarbothioate
CID 134117277
S-propan-2-yl 2-aminobenzenecarbothioate
CID 119094172
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CID 105466420
2-amino-5-chloro-N-(diaminomethylidene)benzamide
CID 11806026
(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726
2-amino-5-chloro-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 93081140
2-amino-5-chloro-N-(4-propan-2-ylphenyl)benzamide
CID 6481533
2-amino-5-chloro-N-(3-ethylpentan-2-yl)benzamide
CID 63843254
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
(2-amino-5-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106880126

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate?
The IUPAC name of S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate (CID 134123075) is S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate.
What is the SMILES notation for S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate?
The canonical SMILES for S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate is CC(C)SC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate?
The InChIKey is JNLSDTFQADSHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,12H2,1-2H3.
What are the key properties of S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate?
S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate has a molecular weight of 229.73 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate is sourced from PubChem (CID 134123075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).