1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide

C15H20N2O3S — CID 963964

IUPAC1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-19-12-4-3-11(9-13(12)20-2)15(21)17-7-5-10(6-8-17)14(16)18/h3-4,9-10H,5-8H2,1-2H3,(H2,16,18)
InChIKeyIELWTNGSPDFQIO-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.58
Rot. Bonds4

About 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide

1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide (PubChem CID 963964) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
PubChem CID963964
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-19-12-4-3-11(9-13(12)20-2)15(21)17-7-5-10(6-8-17)14(16)18/h3-4,9-10H,5-8H2,1-2H3,(H2,16,18)
InChIKeyIELWTNGSPDFQIO-UHFFFAOYSA-N
XLogP1.58
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8012097
1-(4,5-dimethoxy-2-methylbenzoyl)piperidine-4-carboxamide
CID 110763601
1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
CID 126210649
1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoyl]piperidine-4-carboxamide
CID 4850069
1-(4-methoxy-3-phenylbenzoyl)piperidine-4-carboxamide
CID 49316648
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(3,4-dimethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 60818753
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
1-[4-(5-chloro-2-methoxyphenyl)benzoyl]piperidine-4-carboxamide
CID 119059320

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide (CID 963964) is 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide is COc1ccc(C(=S)N2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide?
The InChIKey is IELWTNGSPDFQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-19-12-4-3-11(9-13(12)20-2)15(21)17-7-5-10(6-8-17)14(16)18/h3-4,9-10H,5-8H2,1-2H3,(H2,16,18).
What are the key properties of 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide?
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide is sourced from PubChem (CID 963964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).