4-aminobenzenecarbothioic S-acid

C7H7NOS — CID 18539755

IUPAC4-aminobenzenecarbothioic S-acid
SMILESNc1ccc(C(=O)S)cc1
InChIInChI=1S/C7H7NOS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKeyRPVMGRCGIFYDKU-UHFFFAOYSA-N
MW153.21 g/mol
LogP1.34
Rot. Bonds1

About 4-aminobenzenecarbothioic S-acid

4-aminobenzenecarbothioic S-acid (PubChem CID 18539755) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-aminobenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-aminobenzenecarbothioic S-acid
PubChem CID18539755
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-aminobenzenecarbothioic S-acid
SMILESNc1ccc(C(=O)S)cc1
InChIInChI=1S/C7H7NOS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
InChIKeyRPVMGRCGIFYDKU-UHFFFAOYSA-N
XLogP1.34
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzoic acid;hydrofluoride
CID 159690577
4-carbonochloridoylbenzenecarbothioic S-acid
CID 11112864
bis(1-(4-aminophenyl)ethanone);yttrium
CID 58212341
1-(4-aminophenyl)-2-sulfanylethanone
CID 89175546
heptakis(4-aminobenzoate);manganese
CID 101030419
[4-[4-(4-aminobenzoyl)phenyl]phenyl]-(4-aminophenyl)methanone
CID 14344374
4-[(4-sulfanylcarbonylbenzoyl)carbamoyl]benzenecarbothioic S-acid
CID 15537413
4-aminobenzamide;methanol
CID 144801245
bis(4-aminobenzoic acid);ethene
CID 158776608
[amino-(4-aminophenyl)methylidene]azanium
CID 3289295
1-(4-aminophenyl)-2-hydroxyethanone
CID 19755805
(4-aminophenyl)-phenylmethanone
CID 14346

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenecarbothioic S-acid?
The IUPAC name of 4-aminobenzenecarbothioic S-acid (CID 18539755) is 4-aminobenzenecarbothioic S-acid.
What is the SMILES notation for 4-aminobenzenecarbothioic S-acid?
The canonical SMILES for 4-aminobenzenecarbothioic S-acid is Nc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-aminobenzenecarbothioic S-acid?
The InChIKey is RPVMGRCGIFYDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzenecarbothioic S-acid?
4-aminobenzenecarbothioic S-acid has a molecular weight of 153.21 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenecarbothioic S-acid is sourced from PubChem (CID 18539755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).