1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea

C16H18N4O3S — CID 113028652

IUPAC1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C16H18N4O3S/c21-16(19-12-4-2-1-3-5-12)20-15-7-6-13(10-17-15)18-14-8-9-24(22,23)11-14/h1-7,10,14,18H,8-9,11H2,(H2,17,19,20,21)
InChIKeyBCNGGCZSLBPTJX-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.32
Rot. Bonds4

About 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea

1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea (PubChem CID 113028652) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea
PubChem CID113028652
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(NC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C16H18N4O3S/c21-16(19-12-4-2-1-3-5-12)20-15-7-6-13(10-17-15)18-14-8-9-24(22,23)11-14/h1-7,10,14,18H,8-9,11H2,(H2,17,19,20,21)
InChIKeyBCNGGCZSLBPTJX-UHFFFAOYSA-N
XLogP2.32
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]benzamide
CID 113028611
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-2-phenoxyacetamide
CID 113028633
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]thiophene-2-carboxamide
CID 113028610
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3,4-difluorobenzamide
CID 113028644
1-[6-(cyclohexylamino)-3-pyridinyl]-3-phenylurea
CID 113010098
N-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-methoxybenzamide
CID 113028619
5-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109193178
N-(4-acetamidophenyl)-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-3-carboxamide
CID 109159319
N-(3-chlorophenyl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxamide
CID 109193168
N-(1,1-dioxothiolan-3-yl)-5-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxamide
CID 109193031
5-[(1,1-dioxothiolan-3-yl)amino]-N-(4-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109193159
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113013629

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea?
The IUPAC name of 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea (CID 113028652) is 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea?
The canonical SMILES for 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(NC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea?
The InChIKey is BCNGGCZSLBPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(19-12-4-2-1-3-5-12)20-15-7-6-13(10-17-15)18-14-8-9-24(22,23)11-14/h1-7,10,14,18H,8-9,11H2,(H2,17,19,20,21).
What are the key properties of 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea?
1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea has a molecular weight of 346.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1,1-dioxothiolan-3-yl)amino]-2-pyridinyl]-3-phenylurea is sourced from PubChem (CID 113028652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).