N-(3,4-dimethylphenyl)piperidine-1-carbothioamide

C14H20N2S — CID 2725350

IUPACN-(3,4-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCC2)cc1C
InChIInChI=1S/C14H20N2S/c1-11-6-7-13(10-12(11)2)15-14(17)16-8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17)
InChIKeyGFDMWLHHWJXUSU-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.49
Rot. Bonds1

About N-(3,4-dimethylphenyl)piperidine-1-carbothioamide

N-(3,4-dimethylphenyl)piperidine-1-carbothioamide (PubChem CID 2725350) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)piperidine-1-carbothioamide
PubChem CID2725350
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC NameN-(3,4-dimethylphenyl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCCCC2)cc1C
InChIInChI=1S/C14H20N2S/c1-11-6-7-13(10-12(11)2)15-14(17)16-8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17)
InChIKeyGFDMWLHHWJXUSU-UHFFFAOYSA-N
XLogP3.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, (3-methylphenyl)-
CID 701727
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(alpha-naphthyl)-4,4,6-trimethyl-
CID 704287
1-(2,3-Xylyl)piperazine
CID 70541
1-(3,4-Xylyl)piperazine
CID 2723782
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
3,4-dihydroquinoline-1(2H)-carbothioamide
CID 914740
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-(2-Naphthyl)-2-thiourea
CID 2829258

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)piperidine-1-carbothioamide (CID 2725350) is N-(3,4-dimethylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCCCC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
The InChIKey is GFDMWLHHWJXUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-11-6-7-13(10-12(11)2)15-14(17)16-8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17).
What are the key properties of N-(3,4-dimethylphenyl)piperidine-1-carbothioamide?
N-(3,4-dimethylphenyl)piperidine-1-carbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2725350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).