N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide

C17H25N3S2 — CID 100569091

IUPACN-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H25N3S2/c1-14-4-2-3-5-16(14)18-17(21)20-10-8-19(9-11-20)15-6-12-22-13-7-15/h2-5,15H,6-13H2,1H3,(H,18,21)
InChIKeyPMCNCSNWYGPXSK-UHFFFAOYSA-N
MW335.54 g/mol
LogP3.21
Rot. Bonds2

About N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide

N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide (PubChem CID 100569091) has the molecular formula C17H25N3S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
PubChem CID100569091
Molecular FormulaC17H25N3S2
Molecular Weight335.54 g/mol
Exact Mass335.15
IUPAC NameN-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C17H25N3S2/c1-14-4-2-3-5-16(14)18-17(21)20-10-8-19(9-11-20)15-6-12-22-13-7-15/h2-5,15H,6-13H2,1H3,(H,18,21)
InChIKeyPMCNCSNWYGPXSK-UHFFFAOYSA-N
XLogP3.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.21
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

1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
4-(2,3-dihydro-1H-inden-2-yl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 100567914
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100568635
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
4-[(2-methylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240899
(3S)-3-hydroxy-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 8628233
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
4-[hydroxy(diphenyl)methyl]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 17322028
dimethyl 5-[[4-(thian-4-yl)piperazine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
CID 100568977
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
CID 5172979
2,6-dimethyl-N-(2-methylphenyl)morpholine-4-carbothioamide
CID 2807315
N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 74241674

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide (CID 100569091) is N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(C2CCSCC2)CC1.
What is the InChIKey of N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide?
The InChIKey is PMCNCSNWYGPXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S2/c1-14-4-2-3-5-16(14)18-17(21)20-10-8-19(9-11-20)15-6-12-22-13-7-15/h2-5,15H,6-13H2,1H3,(H,18,21).
What are the key properties of N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide?
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide has a molecular weight of 335.54 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 100569091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).