2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide

C17H25N3S — CID 62368620

IUPAC2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H25N3S/c18-17(21)16-8-4-1-5-14(16)13-19-9-11-20(12-10-19)15-6-2-3-7-15/h1,4-5,8,15H,2-3,6-7,9-13H2,(H2,18,21)
InChIKeyXUYODBQYBCUYSI-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide

2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 62368620) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID62368620
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C17H25N3S/c18-17(21)16-8-4-1-5-14(16)13-19-9-11-20(12-10-19)15-6-2-3-7-15/h1,4-5,8,15H,2-3,6-7,9-13H2,(H2,18,21)
InChIKeyXUYODBQYBCUYSI-UHFFFAOYSA-N
XLogP2.38
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.38
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

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79931950
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79938287
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[(4-methylazepan-1-yl)methyl]benzenecarbothioamide
CID 63622416
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzenecarbothioamide
CID 62885250
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(2-carbamothioylphenyl)methyl]piperidine-3-carboxamide
CID 24701330
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160418
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide (CID 62368620) is 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccccc1CN1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is XUYODBQYBCUYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c18-17(21)16-8-4-1-5-14(16)13-19-9-11-20(12-10-19)15-6-2-3-7-15/h1,4-5,8,15H,2-3,6-7,9-13H2,(H2,18,21).
What are the key properties of 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide?
2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 303.47 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentylpiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 62368620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).