N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide

C18H27N3S — CID 17371349

IUPACN-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1C
InChIInChI=1S/C18H27N3S/c1-14-6-5-9-17(15(14)2)20-10-12-21(13-11-20)18(22)19-16-7-3-4-8-16/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3,(H,19,22)
InChIKeyYSECIMMIIFFDCM-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.24
Rot. Bonds2

About N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide

N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 17371349) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID17371349
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC NameN-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1C
InChIInChI=1S/C18H27N3S/c1-14-6-5-9-17(15(14)2)20-10-12-21(13-11-20)18(22)19-16-7-3-4-8-16/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3,(H,19,22)
InChIKeyYSECIMMIIFFDCM-UHFFFAOYSA-N
XLogP3.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 19655264
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
4-(2-chlorophenyl)-N-cyclopropylpiperazine-1-carbothioamide
CID 8626878
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569
N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide
CID 108781210
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
N-(cyclopentylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 108902650
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 38021617
trans-(1S,2S)-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 753081
N-cyclopentyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 112868654

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide (CID 17371349) is N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide is Cc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1C.
What is the InChIKey of N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is YSECIMMIIFFDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c1-14-6-5-9-17(15(14)2)20-10-12-21(13-11-20)18(22)19-16-7-3-4-8-16/h5-6,9,16H,3-4,7-8,10-13H2,1-2H3,(H,19,22).
What are the key properties of N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 317.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17371349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).