4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide

C17H25N3S — CID 81268916

IUPAC4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCN(C3CCCC3)CC2)ccc1C(N)=S
InChIInChI=1S/C17H25N3S/c1-13-12-15(6-7-16(13)17(18)21)20-10-8-19(9-11-20)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3,(H2,18,21)
InChIKeyQSMNDWIWPKYIFJ-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide

4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide (PubChem CID 81268916) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
PubChem CID81268916
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide
SMILESCc1cc(N2CCN(C3CCCC3)CC2)ccc1C(N)=S
InChIInChI=1S/C17H25N3S/c1-13-12-15(6-7-16(13)17(18)21)20-10-8-19(9-11-20)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3,(H2,18,21)
InChIKeyQSMNDWIWPKYIFJ-UHFFFAOYSA-N
XLogP2.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzoic acid
CID 62369937
4-(4-tert-butylazepan-1-yl)-2-methylbenzenecarbothioamide
CID 81268147
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-methylbenzenecarbothioamide
CID 81273043
1-cyclohexyl-4-(4-methylphenyl)piperazine
CID 20655127
4-(2-ethylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 81275990
2-methyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889113
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
1-[4-(4-cyclopropylpiperazin-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62136233
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
CID 81278447
2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 59452966
4-[cycloheptyl(methyl)amino]-2-methylbenzenecarbothioamide
CID 81277092

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide (CID 81268916) is 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide is Cc1cc(N2CCN(C3CCCC3)CC2)ccc1C(N)=S.
What is the InChIKey of 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide?
The InChIKey is QSMNDWIWPKYIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-13-12-15(6-7-16(13)17(18)21)20-10-8-19(9-11-20)14-4-2-3-5-14/h6-7,12,14H,2-5,8-11H2,1H3,(H2,18,21).
What are the key properties of 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide?
4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide has a molecular weight of 303.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylpiperazin-1-yl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81268916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).