1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide

C15H21N3OS — CID 114481694

IUPAC1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(C(N)=O)CC1
InChIInChI=1S/C15H21N3OS/c1-10-8-12(15(17)20)2-3-13(10)9-18-6-4-11(5-7-18)14(16)19/h2-3,8,11H,4-7,9H2,1H3,(H2,16,19)(H2,17,20)
InChIKeyLAXCFZQKYBBCJE-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.33
Rot. Bonds4

About 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide

1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 114481694) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID114481694
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1cc(C(N)=S)ccc1CN1CCC(C(N)=O)CC1
InChIInChI=1S/C15H21N3OS/c1-10-8-12(15(17)20)2-3-13(10)9-18-6-4-11(5-7-18)14(16)19/h2-3,8,11H,4-7,9H2,1H3,(H2,16,19)(H2,17,20)
InChIKeyLAXCFZQKYBBCJE-UHFFFAOYSA-N
XLogP1.33
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917
3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 114481685
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
1-[(4-carbamothioyl-2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 114481717
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 99638888
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3-methylbenzenecarbothioamide
CID 106586961
1-[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 45019892
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]-3-methylbenzenecarbothioamide
CID 114482010

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide (CID 114481694) is 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide is Cc1cc(C(N)=S)ccc1CN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is LAXCFZQKYBBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-8-12(15(17)20)2-3-13(10)9-18-6-4-11(5-7-18)14(16)19/h2-3,8,11H,4-7,9H2,1H3,(H2,16,19)(H2,17,20).
What are the key properties of 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide?
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 114481694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).