N-phenylcarbamothioyl chloride

C7H6ClNS — CID 12850192

IUPACN-phenylcarbamothioyl chloride
SMILESS=C(Cl)Nc1ccccc1
InChIInChI=1S/C7H6ClNS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)
InChIKeyJFUPZYHVNIBEDW-UHFFFAOYSA-N
MW171.65 g/mol
LogP2.62
Rot. Bonds1

About N-phenylcarbamothioyl chloride

N-phenylcarbamothioyl chloride (PubChem CID 12850192) has the molecular formula C7H6ClNS and a molecular weight of 171.65 g/mol. Its IUPAC name is N-phenylcarbamothioyl chloride.

Molecular Properties

Compound NameN-phenylcarbamothioyl chloride
PubChem CID12850192
Molecular FormulaC7H6ClNS
Molecular Weight171.65 g/mol
Exact Mass170.99
IUPAC NameN-phenylcarbamothioyl chloride
SMILESS=C(Cl)Nc1ccccc1
InChIInChI=1S/C7H6ClNS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)
InChIKeyJFUPZYHVNIBEDW-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.65
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4-Fluorophenylthiourea
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(3-Fluorophenyl)thiourea
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N,N''-1,4-Phenylenebis(thiourea)
CID 684351
2,3,4-Trifluorophenylthiourea
CID 2777971
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CID 2172803
N-Phenylmethanethioamide
CID 3032341
Biuret, 1-phenyl-2,4-dithio-
CID 3032513

Frequently Asked Questions

What is the IUPAC name of N-phenylcarbamothioyl chloride?
The IUPAC name of N-phenylcarbamothioyl chloride (CID 12850192) is N-phenylcarbamothioyl chloride.
What is the SMILES notation for N-phenylcarbamothioyl chloride?
The canonical SMILES for N-phenylcarbamothioyl chloride is S=C(Cl)Nc1ccccc1.
What is the InChIKey of N-phenylcarbamothioyl chloride?
The InChIKey is JFUPZYHVNIBEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H,9,10).
What are the key properties of N-phenylcarbamothioyl chloride?
N-phenylcarbamothioyl chloride has a molecular weight of 171.65 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylcarbamothioyl chloride is sourced from PubChem (CID 12850192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).