3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea

C17H16N2OS — CID 2958860

IUPAC3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2OS/c1-2-13-19(15-11-7-4-8-12-15)17(20)18-16(21)14-9-5-3-6-10-14/h2-12H,1,13H2,(H,18,20,21)
InChIKeyMOORZYYXIVWTEV-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.76
Rot. Bonds4

About 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea

3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea (PubChem CID 2958860) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea
PubChem CID2958860
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)NC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16N2OS/c1-2-13-19(15-11-7-4-8-12-15)17(20)18-16(21)14-9-5-3-6-10-14/h2-12H,1,13H2,(H,18,20,21)
InChIKeyMOORZYYXIVWTEV-UHFFFAOYSA-N
XLogP3.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-phenyl-N-prop-2-enylbenzamide
CID 78794859
3-(benzenecarbonothioyl)-1,1-dimethylurea
CID 13015436
2,2,2-trichloro-N-phenyl-N-prop-2-enylacetamide
CID 10901943
2-fluoro-N-phenyl-N-prop-2-enylbenzamide
CID 78795026
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
CID 177420142
N-phenyl-N-prop-2-enylcyclopropanecarboxamide
CID 78836355
2-nitro-N-phenyl-N-prop-2-enylbenzamide
CID 11482940
N-[methyl(prop-2-enyl)carbamothioyl]benzamide
CID 71374205
2-chloro-N-phenyl-N-prop-2-enylpropanamide
CID 14417035
methyl 4-[3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]benzoate
CID 76859244
N-[(E)-but-2-en-2-yl]-N-prop-2-enylaniline
CID 142821122

Frequently Asked Questions

What is the IUPAC name of 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea (CID 2958860) is 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)NC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea?
The InChIKey is MOORZYYXIVWTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-13-19(15-11-7-4-8-12-15)17(20)18-16(21)14-9-5-3-6-10-14/h2-12H,1,13H2,(H,18,20,21).
What are the key properties of 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea?
3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea has a molecular weight of 296.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenecarbonothioyl)-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 2958860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).