2-amino-N-methanethioylbenzamide

C8H8N2OS — CID 130277933

IUPAC2-amino-N-methanethioylbenzamide
SMILESNc1ccccc1C(=O)NC=S
InChIInChI=1S/C8H8N2OS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-5H,9H2,(H,10,11,12)
InChIKeyYFZLCQSVKVLRSJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP0.96
Rot. Bonds2

About 2-amino-N-methanethioylbenzamide

2-amino-N-methanethioylbenzamide (PubChem CID 130277933) has the molecular formula C8H8N2OS and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-amino-N-methanethioylbenzamide.

Molecular Properties

Compound Name2-amino-N-methanethioylbenzamide
PubChem CID130277933
Molecular FormulaC8H8N2OS
Molecular Weight180.23 g/mol
Exact Mass180.04
IUPAC Name2-amino-N-methanethioylbenzamide
SMILESNc1ccccc1C(=O)NC=S
InChIInChI=1S/C8H8N2OS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-5H,9H2,(H,10,11,12)
InChIKeyYFZLCQSVKVLRSJ-UHFFFAOYSA-N
XLogP0.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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2-amino-N-methylbenzenecarbothioamide
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2-amino-N-(2,2,2-trifluoroacetyl)benzamide
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[2-[(2-aminobenzoyl)amino]phenyl]carbamic acid
CID 69256283
2-amino-N-buta-2,3-dienylbenzamide
CID 102220906
2-amino-N'-(cyclopentanecarbonyl)benzohydrazide
CID 101455065
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564
bis(2-aminobenzoic acid);nickel
CID 73156847
2-aminobenzoate
CID 5459842
CID 172796646
CID 172796646

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methanethioylbenzamide?
The IUPAC name of 2-amino-N-methanethioylbenzamide (CID 130277933) is 2-amino-N-methanethioylbenzamide.
What is the SMILES notation for 2-amino-N-methanethioylbenzamide?
The canonical SMILES for 2-amino-N-methanethioylbenzamide is Nc1ccccc1C(=O)NC=S.
What is the InChIKey of 2-amino-N-methanethioylbenzamide?
The InChIKey is YFZLCQSVKVLRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2OS/c9-7-4-2-1-3-6(7)8(11)10-5-12/h1-5H,9H2,(H,10,11,12).
What are the key properties of 2-amino-N-methanethioylbenzamide?
2-amino-N-methanethioylbenzamide has a molecular weight of 180.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methanethioylbenzamide is sourced from PubChem (CID 130277933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).