phenylcarbamodithioic acid;hydrochloride

C7H8ClNS2 — CID 141118460

IUPACphenylcarbamodithioic acid;hydrochloride
SMILESCl.S=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NS2.ClH/c9-7(10)8-6-4-2-1-3-5-6;/h1-5H,(H2,8,9,10);1H
InChIKeyWWTUUEFNVQWQQP-UHFFFAOYSA-N
MW205.74 g/mol
LogP2.73
Rot. Bonds1

About phenylcarbamodithioic acid;hydrochloride

phenylcarbamodithioic acid;hydrochloride (PubChem CID 141118460) has the molecular formula C7H8ClNS2 and a molecular weight of 205.74 g/mol. Its IUPAC name is phenylcarbamodithioic acid;hydrochloride.

Molecular Properties

Compound Namephenylcarbamodithioic acid;hydrochloride
PubChem CID141118460
Molecular FormulaC7H8ClNS2
Molecular Weight205.74 g/mol
Exact Mass204.98
IUPAC Namephenylcarbamodithioic acid;hydrochloride
SMILESCl.S=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NS2.ClH/c9-7(10)8-6-4-2-1-3-5-6;/h1-5H,(H2,8,9,10);1H
InChIKeyWWTUUEFNVQWQQP-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze phenylcarbamodithioic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
(4-methylsulfanylphenyl)carbamodithioic acid
CID 134086802
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
sodium;hydride;phenylthiourea
CID 174376840
[4-(2-hydroxyethyl)phenyl]carbamodithioic acid
CID 155817851
phenylurea;thiourea
CID 160770333
1-phenyl-3-thiophen-2-ylthiourea
CID 22411779
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
(E)-3-hydroxy-N-phenylprop-2-enethioamide
CID 137263718
bis(phenylcarbamothioylsulfanyl)lead
CID 141142278
1-(methylamino)-3-phenylthiourea
CID 13456646
1-N,1-N'-diphenylethene-1,1-diamine
CID 18406310

Frequently Asked Questions

What is the IUPAC name of phenylcarbamodithioic acid;hydrochloride?
The IUPAC name of phenylcarbamodithioic acid;hydrochloride (CID 141118460) is phenylcarbamodithioic acid;hydrochloride.
What is the SMILES notation for phenylcarbamodithioic acid;hydrochloride?
The canonical SMILES for phenylcarbamodithioic acid;hydrochloride is Cl.S=C(S)Nc1ccccc1.
What is the InChIKey of phenylcarbamodithioic acid;hydrochloride?
The InChIKey is WWTUUEFNVQWQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2.ClH/c9-7(10)8-6-4-2-1-3-5-6;/h1-5H,(H2,8,9,10);1H.
What are the key properties of phenylcarbamodithioic acid;hydrochloride?
phenylcarbamodithioic acid;hydrochloride has a molecular weight of 205.74 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenylcarbamodithioic acid;hydrochloride is sourced from PubChem (CID 141118460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).