4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide

C12H17ClN4O2S2 — CID 83017427

IUPAC4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCN(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)CC1
InChIInChI=1S/C12H17ClN4O2S2/c1-16-4-6-17(7-5-16)15-21(18,19)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20)
InChIKeyDHLFIAVVJZRVMB-UHFFFAOYSA-N
MW348.88 g/mol
LogP0.41
Rot. Bonds4

About 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide

4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 83017427) has the molecular formula C12H17ClN4O2S2 and a molecular weight of 348.88 g/mol. Its IUPAC name is 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
PubChem CID83017427
Molecular FormulaC12H17ClN4O2S2
Molecular Weight348.88 g/mol
Exact Mass348.05
IUPAC Name4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCN(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)CC1
InChIInChI=1S/C12H17ClN4O2S2/c1-16-4-6-17(7-5-16)15-21(18,19)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20)
InChIKeyDHLFIAVVJZRVMB-UHFFFAOYSA-N
XLogP0.41
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-cyano-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83016262
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
4-amino-2-chloro-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83013225
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
4-bromo-2-chloro-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 78909287
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
4-chloro-3-[(2-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80694028
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
4-chloro-3-[(2-methylcyclopentyl)sulfamoyl]benzenecarbothioamide
CID 80704139
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide (CID 83017427) is 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide is CN1CCN(NS(=O)(=O)c2cc(C(N)=S)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is DHLFIAVVJZRVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S2/c1-16-4-6-17(7-5-16)15-21(18,19)11-8-9(12(14)20)2-3-10(11)13/h2-3,8,15H,4-7H2,1H3,(H2,14,20).
What are the key properties of 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide?
4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 348.88 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methylpiperazin-1-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 83017427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).