1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea

C19H23N3S — CID 6016538

IUPAC1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea
SMILESC/C(CCc1ccccc1)=N\NC(=S)NCCc1ccccc1
InChIInChI=1S/C19H23N3S/c1-16(12-13-17-8-4-2-5-9-17)21-22-19(23)20-15-14-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H2,20,22,23)/b21-16+
InChIKeyOGVVNKCFWFAMGA-LTGZKZEYSA-N
MW325.48 g/mol
LogP3.70
Rot. Bonds7

About 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 6016538) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID6016538
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea
SMILESC/C(CCc1ccccc1)=N\NC(=S)NCCc1ccccc1
InChIInChI=1S/C19H23N3S/c1-16(12-13-17-8-4-2-5-9-17)21-22-19(23)20-15-14-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H2,20,22,23)/b21-16+
InChIKeyOGVVNKCFWFAMGA-LTGZKZEYSA-N
XLogP3.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea (CID 6016538) is 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea is C/C(CCc1ccccc1)=N\NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is OGVVNKCFWFAMGA-LTGZKZEYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-16(12-13-17-8-4-2-5-9-17)21-22-19(23)20-15-14-18-10-6-3-7-11-18/h2-11H,12-15H2,1H3,(H2,20,22,23)/b21-16+.
What are the key properties of 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 325.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-phenylbutan-2-ylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6016538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).