1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea

C15H16N2O3S2 — CID 95303669

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea
SMILESO=C(Nc1cccc(-c2cccs2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H16N2O3S2/c18-15(17-13-6-8-22(19,20)10-13)16-12-4-1-3-11(9-12)14-5-2-7-21-14/h1-5,7,9,13H,6,8,10H2,(H2,16,17,18)/t13-/m0/s1
InChIKeyKJFNIQNJOFRVQH-ZDUSSCGKSA-N
MW336.44 g/mol
LogP2.72
Rot. Bonds3

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea (PubChem CID 95303669) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea
PubChem CID95303669
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea
SMILESO=C(Nc1cccc(-c2cccs2)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H16N2O3S2/c18-15(17-13-6-8-22(19,20)10-13)16-12-4-1-3-11(9-12)14-5-2-7-21-14/h1-5,7,9,13H,6,8,10H2,(H2,16,17,18)/t13-/m0/s1
InChIKeyKJFNIQNJOFRVQH-ZDUSSCGKSA-N
XLogP2.72
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea with MolForge

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Related Compounds

4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078651
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-nitrophenyl)urea
CID 7462537
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
N-(3-acetamidophenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42654442
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-propan-2-ylbenzamide
CID 39311712
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
1-(3,4-dimethoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 52592483
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 95145687
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-phenylethyl)benzamide
CID 39337107

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea (CID 95303669) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea is O=C(Nc1cccc(-c2cccs2)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea?
The InChIKey is KJFNIQNJOFRVQH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c18-15(17-13-6-8-22(19,20)10-13)16-12-4-1-3-11(9-12)14-5-2-7-21-14/h1-5,7,9,13H,6,8,10H2,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea has a molecular weight of 336.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-thiophen-2-ylphenyl)urea is sourced from PubChem (CID 95303669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).