benzenecarbothioamide

C7H7NS — CID 683563

IUPACbenzenecarbothioamide
SMILESNC(=S)c1ccccc1
InChIInChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKeyQIOZLISABUUKJY-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.32
Rot. Bonds1

About benzenecarbothioamide

benzenecarbothioamide (PubChem CID 683563) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is benzenecarbothioamide.

Molecular Properties

Compound Namebenzenecarbothioamide
PubChem CID683563
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Namebenzenecarbothioamide
SMILESNC(=S)c1ccccc1
InChIInChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChIKeyQIOZLISABUUKJY-UHFFFAOYSA-N
XLogP1.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenecarbothioamide?
The IUPAC name of benzenecarbothioamide (CID 683563) is benzenecarbothioamide.
What is the SMILES notation for benzenecarbothioamide?
The canonical SMILES for benzenecarbothioamide is NC(=S)c1ccccc1.
What is the InChIKey of benzenecarbothioamide?
The InChIKey is QIOZLISABUUKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9).
What are the key properties of benzenecarbothioamide?
benzenecarbothioamide has a molecular weight of 137.21 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbothioamide is sourced from PubChem (CID 683563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).