1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea

C15H16N4O2S — CID 2764907

IUPAC1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIInChI=1S/C15H16N4O2S/c1-16-15(22)18-17-14(21)12-7-8-13(20)19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,21)(H2,16,18,22)
InChIKeyPZQGGBKGGKATBI-UHFFFAOYSA-N
MW316.39 g/mol
LogP0.64
Rot. Bonds3

About 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea

1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea (PubChem CID 2764907) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
PubChem CID2764907
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1
InChIInChI=1S/C15H16N4O2S/c1-16-15(22)18-17-14(21)12-7-8-13(20)19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,21)(H2,16,18,22)
InChIKeyPZQGGBKGGKATBI-UHFFFAOYSA-N
XLogP0.64
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
CID 2766579
1-benzyl-N'-(4-chlorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370713
1-benzyl-N'-(4-fluorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370694
1-benzyl-N'-[2-(4-ethoxyphenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370719
1-[[1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carbonyl]amino]-3-phenylurea
CID 30859594
1-benzyl-N'-[2-(4-chlorophenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370696
1-benzyl-6-oxo-N'-(4-oxochromene-2-carbonyl)pyridine-3-carbohydrazide
CID 27370701
1-benzyl-N-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 8670963
N'-benzoyl-1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbohydrazide
CID 24546266
1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370758
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 87308855
1-[2-(benzylamino)-2-oxoethyl]-N-methyl-6-oxopyridine-3-carboxamide
CID 70972239

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea (CID 2764907) is 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea?
The InChIKey is PZQGGBKGGKATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-16-15(22)18-17-14(21)12-7-8-13(20)19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea?
1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea has a molecular weight of 316.39 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 2764907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).