4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide

C11H15N3O2S2 — CID 114808343

IUPAC4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)S(=O)(=O)NC1CC1
InChIInChI=1S/C11H15N3O2S2/c1-14(18(15,16)13-9-4-5-9)10-6-2-8(3-7-10)11(12)17/h2-3,6-7,9,13H,4-5H2,1H3,(H2,12,17)
InChIKeySMIVISRDCPXMKD-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.75
Rot. Bonds5

About 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide

4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide (PubChem CID 114808343) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
PubChem CID114808343
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC Name4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)S(=O)(=O)NC1CC1
InChIInChI=1S/C11H15N3O2S2/c1-14(18(15,16)13-9-4-5-9)10-6-2-8(3-7-10)11(12)17/h2-3,6-7,9,13H,4-5H2,1H3,(H2,12,17)
InChIKeySMIVISRDCPXMKD-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.75
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

1-amino-4-[cyclopropylsulfamoyl(methyl)amino]benzene
CID 114804293
3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzenecarbothioamide
CID 114808337
4-[diethylsulfamoyl(methyl)amino]benzenecarbothioamide
CID 62971569
4-[methyl-(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62970870
4-[cyclopropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 43265132
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-(cyclopropylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 114808530
4-chloro-3-(cyclopropylsulfamoyl)benzenecarbothioamide
CID 80704050
N-(4-carbamothioylphenyl)-N-methylcyclohexanecarboxamide
CID 62971005
N-(4-carbamothioylphenyl)-N-methylcycloheptanecarboxamide
CID 62969973
4-chloro-3-(cyclopropylsulfamoylamino)benzenecarbothioamide
CID 114808498
4-(1-cyclopropylethylsulfamoyl)benzenecarbothioamide
CID 43533575

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide (CID 114808343) is 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)S(=O)(=O)NC1CC1.
What is the InChIKey of 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide?
The InChIKey is SMIVISRDCPXMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-14(18(15,16)13-9-4-5-9)10-6-2-8(3-7-10)11(12)17/h2-3,6-7,9,13H,4-5H2,1H3,(H2,12,17).
What are the key properties of 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide?
4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide has a molecular weight of 285.39 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropylsulfamoyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114808343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).