4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide

C11H15ClN2O2S3 — CID 80704800

IUPAC4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
SMILESCSCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C11H15ClN2O2S3/c1-18-6-2-5-14-19(15,16)10-7-8(11(13)17)3-4-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,17)
InChIKeyLFSVSFWQVDHAAJ-UHFFFAOYSA-N
MW338.91 g/mol
LogP2.01
Rot. Bonds7

About 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide

4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide (PubChem CID 80704800) has the molecular formula C11H15ClN2O2S3 and a molecular weight of 338.91 g/mol. Its IUPAC name is 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
PubChem CID80704800
Molecular FormulaC11H15ClN2O2S3
Molecular Weight338.91 g/mol
Exact Mass338.00
IUPAC Name4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
SMILESCSCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C11H15ClN2O2S3/c1-18-6-2-5-14-19(15,16)10-7-8(11(13)17)3-4-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,17)
InChIKeyLFSVSFWQVDHAAJ-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.91
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80695861
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
4-chloro-3-[(1-methylpyrazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 82872668
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
N-butyl-2-chloro-5-propanoylbenzenesulfonamide
CID 39431604
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066154

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide (CID 80704800) is 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide is CSCCCNS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide?
The InChIKey is LFSVSFWQVDHAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S3/c1-18-6-2-5-14-19(15,16)10-7-8(11(13)17)3-4-9(10)12/h3-4,7,14H,2,5-6H2,1H3,(H2,13,17).
What are the key properties of 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide?
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide has a molecular weight of 338.91 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 80704800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).