2-aminobenzenecarbothioamide;hydrochloride

C7H9ClN2S — CID 172866295

IUPAC2-aminobenzenecarbothioamide;hydrochloride
SMILESCl.NC(=S)c1ccccc1N
InChIInChI=1S/C7H8N2S.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H2,9,10);1H
InChIKeyRYEFPYUHTSQHHF-UHFFFAOYSA-N
MW188.68 g/mol
LogP1.32
Rot. Bonds1

About 2-aminobenzenecarbothioamide;hydrochloride

2-aminobenzenecarbothioamide;hydrochloride (PubChem CID 172866295) has the molecular formula C7H9ClN2S and a molecular weight of 188.68 g/mol. Its IUPAC name is 2-aminobenzenecarbothioamide;hydrochloride.

Molecular Properties

Compound Name2-aminobenzenecarbothioamide;hydrochloride
PubChem CID172866295
Molecular FormulaC7H9ClN2S
Molecular Weight188.68 g/mol
Exact Mass188.02
IUPAC Name2-aminobenzenecarbothioamide;hydrochloride
SMILESCl.NC(=S)c1ccccc1N
InChIInChI=1S/C7H8N2S.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H2,9,10);1H
InChIKeyRYEFPYUHTSQHHF-UHFFFAOYSA-N
XLogP1.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.68
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenecarbothioamide;hydrochloride?
The IUPAC name of 2-aminobenzenecarbothioamide;hydrochloride (CID 172866295) is 2-aminobenzenecarbothioamide;hydrochloride.
What is the SMILES notation for 2-aminobenzenecarbothioamide;hydrochloride?
The canonical SMILES for 2-aminobenzenecarbothioamide;hydrochloride is Cl.NC(=S)c1ccccc1N.
What is the InChIKey of 2-aminobenzenecarbothioamide;hydrochloride?
The InChIKey is RYEFPYUHTSQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4H,8H2,(H2,9,10);1H.
What are the key properties of 2-aminobenzenecarbothioamide;hydrochloride?
2-aminobenzenecarbothioamide;hydrochloride has a molecular weight of 188.68 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenecarbothioamide;hydrochloride is sourced from PubChem (CID 172866295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).