1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide

C14H18ClN3OS — CID 62493518

IUPAC1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C14H18ClN3OS/c1-17-14(19)9-4-6-18(7-5-9)12-3-2-10(15)8-11(12)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)(H,17,19)
InChIKeyPVUNMQQEILFVMR-UHFFFAOYSA-N
MW311.84 g/mol
LogP1.94
Rot. Bonds3

About 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide

1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 62493518) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
PubChem CID62493518
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C14H18ClN3OS/c1-17-14(19)9-4-6-18(7-5-9)12-3-2-10(15)8-11(12)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)(H,17,19)
InChIKeyPVUNMQQEILFVMR-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 51.94
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

5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
3-chloro-4-[4-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 81151366
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802
2-(4-aminopiperidin-1-yl)-5-chlorobenzoic acid
CID 55009771
(3R)-1-(4-chlorophenyl)-N-methylpyrrolidine-3-carboxamide
CID 134288449
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
1-[4-chloro-2-(hydroxymethyl)phenyl]-N-methylpiperidine-3-carboxamide
CID 103196768

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide (CID 62493518) is 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1.
What is the InChIKey of 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is PVUNMQQEILFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-17-14(19)9-4-6-18(7-5-9)12-3-2-10(15)8-11(12)13(16)20/h2-3,8-9H,4-7H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide?
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 311.84 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 62493518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).