4-(aminomethyl)benzenecarbothioic S-acid

C8H9NOS — CID 86120927

IUPAC4-(aminomethyl)benzenecarbothioic S-acid
SMILESNCc1ccc(C(=O)S)cc1
InChIInChI=1S/C8H9NOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyGJHOOXNOPABBGA-UHFFFAOYSA-N
MW167.23 g/mol
LogP1.22
Rot. Bonds2

About 4-(aminomethyl)benzenecarbothioic S-acid

4-(aminomethyl)benzenecarbothioic S-acid (PubChem CID 86120927) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-(aminomethyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name4-(aminomethyl)benzenecarbothioic S-acid
PubChem CID86120927
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name4-(aminomethyl)benzenecarbothioic S-acid
SMILESNCc1ccc(C(=O)S)cc1
InChIInChI=1S/C8H9NOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKeyGJHOOXNOPABBGA-UHFFFAOYSA-N
XLogP1.22
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzenecarbothioic S-acid?
The IUPAC name of 4-(aminomethyl)benzenecarbothioic S-acid (CID 86120927) is 4-(aminomethyl)benzenecarbothioic S-acid.
What is the SMILES notation for 4-(aminomethyl)benzenecarbothioic S-acid?
The canonical SMILES for 4-(aminomethyl)benzenecarbothioic S-acid is NCc1ccc(C(=O)S)cc1.
What is the InChIKey of 4-(aminomethyl)benzenecarbothioic S-acid?
The InChIKey is GJHOOXNOPABBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H,10,11).
What are the key properties of 4-(aminomethyl)benzenecarbothioic S-acid?
4-(aminomethyl)benzenecarbothioic S-acid has a molecular weight of 167.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzenecarbothioic S-acid is sourced from PubChem (CID 86120927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).