N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C14H13N3O2S — CID 776880

IUPACN-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3O2S/c1-19-12-6-2-5-11(8-12)16-14(20)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,20)
InChIKeyXLTDTVTYWJJSRW-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.22
Rot. Bonds3

About N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide

N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 776880) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID776880
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC NameN-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCOc1cccc(NC(=S)NC(=O)c2cccnc2)c1
InChIInChI=1S/C14H13N3O2S/c1-19-12-6-2-5-11(8-12)16-14(20)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,20)
InChIKeyXLTDTVTYWJJSRW-UHFFFAOYSA-N
XLogP2.22
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.22
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

Ach-806
CID 11640186
N-(3-methoxyphenyl)nicotinamide
CID 668900
N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 532821
N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 532822
Methyl 4-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 827118
N-benzoyl-N'-(6-methoxy-3-pyridinyl)thiourea
CID 849673
N-(3-isopropoxyphenyl)-4-(trifluoromethyl)nicotinamide
CID 2726832
N-(3-ethoxyphenyl)-4-(trifluoromethyl)nicotinamide
CID 2726853
N-[anilino(oxo)methyl]-2-methoxy-4-(trifluoromethyl)-3-pyridinecarboxamide
CID 2727113
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]pyridine-3-carboxamide
CID 3095028
N-[2-(dimethylamino)ethyl]-N'-(3-methoxyphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3387571
3-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 3924529

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 776880) is N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide is COc1cccc(NC(=S)NC(=O)c2cccnc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is XLTDTVTYWJJSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-19-12-6-2-5-11(8-12)16-14(20)17-13(18)10-4-3-7-15-9-10/h2-9H,1H3,(H2,16,17,18,20).
What are the key properties of N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 776880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).