1-(4-benzylphenyl)-3-prop-2-enylthiourea

C17H18N2S — CID 78357849

IUPAC1-(4-benzylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2S/c1-2-12-18-17(20)19-16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H2,18,19,20)
InChIKeyPVRRUBGMINKKCW-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.75
Rot. Bonds5

About 1-(4-benzylphenyl)-3-prop-2-enylthiourea

1-(4-benzylphenyl)-3-prop-2-enylthiourea (PubChem CID 78357849) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-benzylphenyl)-3-prop-2-enylthiourea
PubChem CID78357849
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name1-(4-benzylphenyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H18N2S/c1-2-12-18-17(20)19-16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H2,18,19,20)
InChIKeyPVRRUBGMINKKCW-UHFFFAOYSA-N
XLogP3.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-benzyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 28640054
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
CID 40600719
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
1-[4-[4-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
CID 3001226

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-benzylphenyl)-3-prop-2-enylthiourea (CID 78357849) is 1-(4-benzylphenyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-benzylphenyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-benzylphenyl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-3-prop-2-enylthiourea?
The InChIKey is PVRRUBGMINKKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-12-18-17(20)19-16-10-8-15(9-11-16)13-14-6-4-3-5-7-14/h2-11H,1,12-13H2,(H2,18,19,20).
What are the key properties of 1-(4-benzylphenyl)-3-prop-2-enylthiourea?
1-(4-benzylphenyl)-3-prop-2-enylthiourea has a molecular weight of 282.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 78357849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).