1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide

C14H19N3OS — CID 24696058

IUPAC1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H19N3OS/c15-13(18)11-4-6-17(7-5-11)9-10-2-1-3-12(8-10)14(16)19/h1-3,8,11H,4-7,9H2,(H2,15,18)(H2,16,19)
InChIKeyMYFOMKQNQAQSLC-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.02
Rot. Bonds4

About 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide

1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 24696058) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
PubChem CID24696058
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(C(N)=S)c2)CC1
InChIInChI=1S/C14H19N3OS/c15-13(18)11-4-6-17(7-5-11)9-10-2-1-3-12(8-10)14(16)19/h1-3,8,11H,4-7,9H2,(H2,15,18)(H2,16,19)
InChIKeyMYFOMKQNQAQSLC-UHFFFAOYSA-N
XLogP1.02
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.02
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

3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
3-[(4-methoxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 43372945
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 79174621
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 81096786
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)benzenecarbothioamide
CID 79932866

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide (CID 24696058) is 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cccc(C(N)=S)c2)CC1.
What is the InChIKey of 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is MYFOMKQNQAQSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c15-13(18)11-4-6-17(7-5-11)9-10-2-1-3-12(8-10)14(16)19/h1-3,8,11H,4-7,9H2,(H2,15,18)(H2,16,19).
What are the key properties of 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide?
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 277.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 24696058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).