S-propan-2-yl 2-aminobenzenecarbothioate

C10H13NOS — CID 119094172

IUPACS-propan-2-yl 2-aminobenzenecarbothioate
SMILESCC(C)SC(=O)c1ccccc1N
InChIInChI=1S/C10H13NOS/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3
InChIKeyYQIQESLSDYRANV-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.55
Rot. Bonds2

About S-propan-2-yl 2-aminobenzenecarbothioate

S-propan-2-yl 2-aminobenzenecarbothioate (PubChem CID 119094172) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-propan-2-yl 2-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-propan-2-yl 2-aminobenzenecarbothioate
PubChem CID119094172
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-propan-2-yl 2-aminobenzenecarbothioate
SMILESCC(C)SC(=O)c1ccccc1N
InChIInChI=1S/C10H13NOS/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3
InChIKeyYQIQESLSDYRANV-UHFFFAOYSA-N
XLogP2.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.55
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

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CID 134123075
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(2-aminophenyl)-phenylmethanone
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S-(4-methoxyphenyl) 2-aminobenzenecarbothioate
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bis(2-aminobenzamide);platinum(2+)
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2-aminobenzoate
CID 5459842
bis(2-aminobenzoic acid);nickel
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CID 172796646
CID 172796646
2-aminobenzoic acid;azane
CID 21425790
2-aminobenzoic acid;hydrate
CID 70144361
2-[2-(2-aminophenyl)-1,2-diphenylethenyl]aniline
CID 162512010
S-prop-2-enyl 2-aminobenzenecarbothioate
CID 88781587

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2-aminobenzenecarbothioate?
The IUPAC name of S-propan-2-yl 2-aminobenzenecarbothioate (CID 119094172) is S-propan-2-yl 2-aminobenzenecarbothioate.
What is the SMILES notation for S-propan-2-yl 2-aminobenzenecarbothioate?
The canonical SMILES for S-propan-2-yl 2-aminobenzenecarbothioate is CC(C)SC(=O)c1ccccc1N.
What is the InChIKey of S-propan-2-yl 2-aminobenzenecarbothioate?
The InChIKey is YQIQESLSDYRANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,11H2,1-2H3.
What are the key properties of S-propan-2-yl 2-aminobenzenecarbothioate?
S-propan-2-yl 2-aminobenzenecarbothioate has a molecular weight of 195.29 g/mol, XLogP of 2.55, 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-aminobenzenecarbothioate is sourced from PubChem (CID 119094172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).