1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea

C18H20N2OS — CID 86987076

IUPAC1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1ccccc1)C(=O)Nc1ccccc1SC
InChIInChI=1S/C18H20N2OS/c1-3-13-20(14-15-9-5-4-6-10-15)18(21)19-16-11-7-8-12-17(16)22-2/h3-12H,1,13-14H2,2H3,(H,19,21)
InChIKeyGPUGNFVWEVXVDX-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.63
Rot. Bonds6

About 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea

1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea (PubChem CID 86987076) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
PubChem CID86987076
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea
SMILESC=CCN(Cc1ccccc1)C(=O)Nc1ccccc1SC
InChIInChI=1S/C18H20N2OS/c1-3-13-20(14-15-9-5-4-6-10-15)18(21)19-16-11-7-8-12-17(16)22-2/h3-12H,1,13-14H2,2H3,(H,19,21)
InChIKeyGPUGNFVWEVXVDX-UHFFFAOYSA-N
XLogP4.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
1-benzyl-1-(2-methoxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 86987084
2-[bis(prop-2-enyl)carbamoylamino]benzoic acid
CID 61193629
1,1-dibenzyl-3-(2-sulfanylphenyl)urea
CID 108886407
2-[benzyl(prop-2-enyl)amino]-2-oxoacetic acid
CID 130696057
N-benzyl-2,2-dichloro-N-prop-2-enylacetamide
CID 10083827
N-benzyl-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664024
3-[2-[[benzyl-[2-(dimethylamino)ethyl]carbamoyl]amino]phenyl]sulfanylpropanamide
CID 56587087
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
2-[(2-tert-butylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79270854

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea?
The IUPAC name of 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea (CID 86987076) is 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea?
The canonical SMILES for 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea is C=CCN(Cc1ccccc1)C(=O)Nc1ccccc1SC.
What is the InChIKey of 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea?
The InChIKey is GPUGNFVWEVXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-13-20(14-15-9-5-4-6-10-15)18(21)19-16-11-7-8-12-17(16)22-2/h3-12H,1,13-14H2,2H3,(H,19,21).
What are the key properties of 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea?
1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea has a molecular weight of 312.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylsulfanylphenyl)-1-prop-2-enylurea is sourced from PubChem (CID 86987076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).