1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide

C15H21N3O3S — CID 800272

IUPAC1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESCOc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-20-12-7-11(8-13(9-12)21-2)17-15(22)18-5-3-10(4-6-18)14(16)19/h7-10H,3-6H2,1-2H3,(H2,16,19)(H,17,22)
InChIKeyWYEDVBDXDIHEDN-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.60
Rot. Bonds4

About 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide

1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide (PubChem CID 800272) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
PubChem CID800272
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide
SMILESCOc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1
InChIInChI=1S/C15H21N3O3S/c1-20-12-7-11(8-13(9-12)21-2)17-15(22)18-5-3-10(4-6-18)14(16)19/h7-10H,3-6H2,1-2H3,(H2,16,19)(H,17,22)
InChIKeyWYEDVBDXDIHEDN-UHFFFAOYSA-N
XLogP1.60
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032599
methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610946
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
N-(3,5-dimethoxyphenyl)cyclobutanecarboxamide
CID 7772829
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
N-(3,5-dimethoxyphenyl)cyclopentanecarboxamide
CID 4812784
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
1-N-(2,5-dimethoxyphenyl)piperidine-1,4-dicarboxamide
CID 3830798
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide (CID 800272) is 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide is COc1cc(NC(=S)N2CCC(C(N)=O)CC2)cc(OC)c1.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
The InChIKey is WYEDVBDXDIHEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-20-12-7-11(8-13(9-12)21-2)17-15(22)18-5-3-10(4-6-18)14(16)19/h7-10H,3-6H2,1-2H3,(H2,16,19)(H,17,22).
What are the key properties of 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide?
1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)carbamothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 800272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).