4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide

C10H12ClN3O2S2 — CID 114808498

IUPAC4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(NS(=O)(=O)NC2CC2)c1
InChIInChI=1S/C10H12ClN3O2S2/c11-8-4-1-6(10(12)17)5-9(8)14-18(15,16)13-7-2-3-7/h1,4-5,7,13-14H,2-3H2,(H2,12,17)
InChIKeyUUZJACLLABXHJE-UHFFFAOYSA-N
MW305.81 g/mol
LogP1.38
Rot. Bonds5

About 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide

4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide (PubChem CID 114808498) has the molecular formula C10H12ClN3O2S2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
PubChem CID114808498
Molecular FormulaC10H12ClN3O2S2
Molecular Weight305.81 g/mol
Exact Mass305.01
IUPAC Name4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)c(NS(=O)(=O)NC2CC2)c1
InChIInChI=1S/C10H12ClN3O2S2/c11-8-4-1-6(10(12)17)5-9(8)14-18(15,16)13-7-2-3-7/h1,4-5,7,13-14H,2-3H2,(H2,12,17)
InChIKeyUUZJACLLABXHJE-UHFFFAOYSA-N
XLogP1.38
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Chloro-2-(dimethylsulfamoylamino)-4-(trifluoromethyl)benzene
CID 4629352
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 24254136
2-Azaniumylethylsulfonyl-[2-chloro-5-(trifluoromethyl)phenyl]azanide
CID 28245608
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 54944654
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1,1-difluoromethanesulfonamide
CID 62910260
2-[[2-Chloro-5-(trifluoromethyl)phenyl]sulfamoyl]butanethioamide
CID 65565249
2-[[2-Chloro-5-(trifluoromethyl)phenyl]sulfamoyl]propanethioamide
CID 65565466
2-[[2-Chloro-5-(trifluoromethyl)phenyl]sulfamoyl]ethanethioamide
CID 65565467
4-Chloro-3-(difluoromethylsulfonylamino)benzenecarbothioamide
CID 80405688
4-Chloro-3-(4,4,4-trifluorobutylsulfonylamino)benzenecarbothioamide
CID 83046762
N'-[[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl]ethane-1,2-diamine
CID 84760946
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanesulfonamide
CID 106059908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide (CID 114808498) is 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)c(NS(=O)(=O)NC2CC2)c1.
What is the InChIKey of 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide?
The InChIKey is UUZJACLLABXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S2/c11-8-4-1-6(10(12)17)5-9(8)14-18(15,16)13-7-2-3-7/h1,4-5,7,13-14H,2-3H2,(H2,12,17).
What are the key properties of 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide?
4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide has a molecular weight of 305.81 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 114808498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).