3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide

C14H20N2O3S2 — CID 114949421

IUPAC3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
SMILESCN(CC1(O)CCCC1)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-16(10-14(17)7-2-3-8-14)21(18,19)12-6-4-5-11(9-12)13(15)20/h4-6,9,17H,2-3,7-8,10H2,1H3,(H2,15,20)
InChIKeyCRKKLHINZPSHTR-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.25
Rot. Bonds5

About 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide

3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide (PubChem CID 114949421) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
PubChem CID114949421
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
SMILESCN(CC1(O)CCCC1)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O3S2/c1-16(10-14(17)7-2-3-8-14)21(18,19)12-6-4-5-11(9-12)13(15)20/h4-6,9,17H,2-3,7-8,10H2,1H3,(H2,15,20)
InChIKeyCRKKLHINZPSHTR-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
4-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]-1-methylpyrrole-2-carboxamide
CID 115867593
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]benzenecarbothioamide
CID 63273988
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide (CID 114949421) is 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide is CN(CC1(O)CCCC1)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide?
The InChIKey is CRKKLHINZPSHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(10-14(17)7-2-3-8-14)21(18,19)12-6-4-5-11(9-12)13(15)20/h4-6,9,17H,2-3,7-8,10H2,1H3,(H2,15,20).
What are the key properties of 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide?
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 114949421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).