4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide

C14H13ClN2O2S2 — CID 62312387

IUPAC4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClN2O2S2/c15-12-5-7-13(8-6-12)21(18,19)17-9-10-1-3-11(4-2-10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyDDMJTZRHDKXIFX-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.45
Rot. Bonds5

About 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide

4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide (PubChem CID 62312387) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
PubChem CID62312387
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H13ClN2O2S2/c15-12-5-7-13(8-6-12)21(18,19)17-9-10-1-3-11(4-2-10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyDDMJTZRHDKXIFX-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710
N-[(4-chlorophenyl)methyl]-4-iodobenzenesulfonamide
CID 5000374
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
5-[(4-fluorophenyl)methylsulfamoyl]pyridine-2-carbothioamide
CID 114614024
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
6-amino-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 62162273
6-chloro-N-[(4-chlorophenyl)methyl]pyridine-3-sulfonamide
CID 826869
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 8815309
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide (CID 62312387) is 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide is NC(=S)c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide?
The InChIKey is DDMJTZRHDKXIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c15-12-5-7-13(8-6-12)21(18,19)17-9-10-1-3-11(4-2-10)14(16)20/h1-8,17H,9H2,(H2,16,20).
What are the key properties of 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide?
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide has a molecular weight of 340.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 62312387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).