2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate

C13H10ClN2S2- — CID 6932852

IUPAC2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
SMILESS=C(Nc1ccccc1[S-])Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2S2/c14-9-5-1-2-6-10(9)15-13(18)16-11-7-3-4-8-12(11)17/h1-8,17H,(H2,15,16,18)/p-1
InChIKeyKGLMBKIOVXIAFY-UHFFFAOYSA-M
MW293.82 g/mol
LogP4.05
Rot. Bonds2

About 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate

2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate (PubChem CID 6932852) has the molecular formula C13H10ClN2S2- and a molecular weight of 293.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate.

Molecular Properties

Compound Name2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
PubChem CID6932852
Molecular FormulaC13H10ClN2S2-
Molecular Weight293.82 g/mol
Exact Mass293.00
IUPAC Name2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
SMILESS=C(Nc1ccccc1[S-])Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2S2/c14-9-5-1-2-6-10(9)15-13(18)16-11-7-3-4-8-12(11)17/h1-8,17H,(H2,15,16,18)/p-1
InChIKeyKGLMBKIOVXIAFY-UHFFFAOYSA-M
XLogP4.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[2-(hydroxymethyl)phenyl]thiourea
CID 23737685
1-(2-chlorophenyl)-3-cyanothiourea
CID 11769784
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(2-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)thiourea
CID 17285028
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
O-methyl N-(2-chlorophenyl)carbamothioate
CID 2741365
N-[(2-chlorophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 732169
1-(2-chlorophenyl)-3-(2,2,2-trifluoroethylamino)thiourea
CID 134100877
1-(2-chloro-4-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365121
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)thiourea
CID 53365122
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorophenyl)thiourea
CID 53365117

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate?
The IUPAC name of 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate (CID 6932852) is 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate.
What is the SMILES notation for 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate?
The canonical SMILES for 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate is S=C(Nc1ccccc1[S-])Nc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate?
The InChIKey is KGLMBKIOVXIAFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClN2S2/c14-9-5-1-2-6-10(9)15-13(18)16-11-7-3-4-8-12(11)17/h1-8,17H,(H2,15,16,18)/p-1.
What are the key properties of 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate?
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate has a molecular weight of 293.82 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate is sourced from PubChem (CID 6932852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).