1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea

C20H22N2S — CID 722049

IUPAC1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
SMILESC=CCC(CC=C)(NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-3-15-20(16-4-2,17-11-7-5-8-12-17)22-19(23)21-18-13-9-6-10-14-18/h3-14H,1-2,15-16H2,(H2,21,22,23)
InChIKeyOEVWBFKEWJMHPJ-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.02
Rot. Bonds7

About 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea

1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea (PubChem CID 722049) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
PubChem CID722049
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
SMILESC=CCC(CC=C)(NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2S/c1-3-15-20(16-4-2,17-11-7-5-8-12-17)22-19(23)21-18-13-9-6-10-14-18/h3-14H,1-2,15-16H2,(H2,21,22,23)
InChIKeyOEVWBFKEWJMHPJ-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.02
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

1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline
CID 53495436
1-phenylbut-3-ene-1,1-diol
CID 134892936
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
N-(phenylcarbamothioyl)prop-2-enamide
CID 53233113
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
2-methyl-2-(phenylcarbamothioylamino)propanamide
CID 116508120
3-phenyl-N-prop-2-enylpentan-3-amine
CID 174436500
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
2-[bis(prop-2-enyl)amino]-N-phenyl-2-sulfanylideneacetamide
CID 535398
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea?
The IUPAC name of 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea (CID 722049) is 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea is C=CCC(CC=C)(NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea?
The InChIKey is OEVWBFKEWJMHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-3-15-20(16-4-2,17-11-7-5-8-12-17)22-19(23)21-18-13-9-6-10-14-18/h3-14H,1-2,15-16H2,(H2,21,22,23).
What are the key properties of 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea?
1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea has a molecular weight of 322.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea is sourced from PubChem (CID 722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).