3-(cyclopentylsulfonylamino)benzenecarbothioamide

C12H16N2O2S2 — CID 105361104

IUPAC3-(cyclopentylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C12H16N2O2S2/c13-12(17)9-4-3-5-10(8-9)14-18(15,16)11-6-1-2-7-11/h3-5,8,11,14H,1-2,6-7H2,(H2,13,17)
InChIKeyOLMITANTAUEXAW-UHFFFAOYSA-N
MW284.41 g/mol
LogP2.01
Rot. Bonds4

About 3-(cyclopentylsulfonylamino)benzenecarbothioamide

3-(cyclopentylsulfonylamino)benzenecarbothioamide (PubChem CID 105361104) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 3-(cyclopentylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-(cyclopentylsulfonylamino)benzenecarbothioamide
PubChem CID105361104
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name3-(cyclopentylsulfonylamino)benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C12H16N2O2S2/c13-12(17)9-4-3-5-10(8-9)14-18(15,16)11-6-1-2-7-11/h3-5,8,11,14H,1-2,6-7H2,(H2,13,17)
InChIKeyOLMITANTAUEXAW-UHFFFAOYSA-N
XLogP2.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.01
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

3-(cyclohexylsulfonylamino)benzenecarbothioamide
CID 61066190
3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62083528
N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
N-(3-ethynylphenyl)cyclopentanesulfonamide
CID 115606508
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
4-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62086198
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
2-[3-(cyclohexylsulfonylamino)phenyl]acetic acid
CID 65345488
N-(3-acetylphenyl)oxane-4-sulfonamide
CID 62048626
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 3-(cyclopentylsulfonylamino)benzenecarbothioamide (CID 105361104) is 3-(cyclopentylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 3-(cyclopentylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 3-(cyclopentylsulfonylamino)benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 3-(cyclopentylsulfonylamino)benzenecarbothioamide?
The InChIKey is OLMITANTAUEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c13-12(17)9-4-3-5-10(8-9)14-18(15,16)11-6-1-2-7-11/h3-5,8,11,14H,1-2,6-7H2,(H2,13,17).
What are the key properties of 3-(cyclopentylsulfonylamino)benzenecarbothioamide?
3-(cyclopentylsulfonylamino)benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 105361104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).