1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea

C17H24N2O3S2 — CID 75393775

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccccc1SC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O3S2/c1-4-10-19(14-9-11-24(21,22)12-14)17(20)18-15-7-5-6-8-16(15)23-13(2)3/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20)
InChIKeyBVBXDNKAJVWBNE-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.39
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea

1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea (PubChem CID 75393775) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
PubChem CID75393775
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccccc1SC(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N2O3S2/c1-4-10-19(14-9-11-24(21,22)12-14)17(20)18-15-7-5-6-8-16(15)23-13(2)3/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20)
InChIKeyBVBXDNKAJVWBNE-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea 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-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 18191491
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 9114988
3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
CID 119950451
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-prop-2-enylurea
CID 97319991
N-(1,1-dioxothiolan-3-yl)-2-methyl-3-(methylamino)-N-prop-2-enylpropanamide
CID 119744668
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
1-[(3S)-1,1-dioxothiolan-3-yl]-3-phenyl-1-[(E)-3-phenylprop-2-enyl]urea
CID 42387355
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(2-propan-2-ylphenyl)acetamide
CID 113165044
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
CID 23991843
1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
CID 40797086

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea (CID 75393775) is 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccccc1SC(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea?
The InChIKey is BVBXDNKAJVWBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-4-10-19(14-9-11-24(21,22)12-14)17(20)18-15-7-5-6-8-16(15)23-13(2)3/h4-8,13-14H,1,9-12H2,2-3H3,(H,18,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea?
1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea has a molecular weight of 368.52 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-propan-2-ylsulfanylphenyl)-1-prop-2-enylurea is sourced from PubChem (CID 75393775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).