3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide

C15H22N2O2S2 — CID 106998240

IUPAC3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCC1(C)CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-11-9-12(14(16)20)5-6-13(11)21(18,19)17-10-15(2)7-3-4-8-15/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,16,20)
InChIKeyPKEUIVQMLPUYSU-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.49
Rot. Bonds5

About 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide

3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide (PubChem CID 106998240) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
PubChem CID106998240
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NCC1(C)CCCC1
InChIInChI=1S/C15H22N2O2S2/c1-11-9-12(14(16)20)5-6-13(11)21(18,19)17-10-15(2)7-3-4-8-15/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,16,20)
InChIKeyPKEUIVQMLPUYSU-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.49
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

4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
4-[(2-hydroxycyclohexyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998093
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289
3-methyl-4-(pyridazin-3-ylmethylsulfamoyl)benzenecarbothioamide
CID 106998653
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
4-amino-N-[(1-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 65102885
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
CID 54518369

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide (CID 106998240) is 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NCC1(C)CCCC1.
What is the InChIKey of 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide?
The InChIKey is PKEUIVQMLPUYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-11-9-12(14(16)20)5-6-13(11)21(18,19)17-10-15(2)7-3-4-8-15/h5-6,9,17H,3-4,7-8,10H2,1-2H3,(H2,16,20).
What are the key properties of 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide?
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide has a molecular weight of 326.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 106998240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).