1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H16ClN3S — CID 6861416

IUPAC1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3S/c17-15-8-6-14(7-9-15)12-19-20-16(21)18-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,18,20,21)/b19-12+
InChIKeyIHUVKWJPIXDUJR-XDHOZWIPSA-N
MW317.85 g/mol
LogP3.38
Rot. Bonds5

About 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 6861416) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID6861416
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3S/c17-15-8-6-14(7-9-15)12-19-20-16(21)18-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,18,20,21)/b19-12+
InChIKeyIHUVKWJPIXDUJR-XDHOZWIPSA-N
XLogP3.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.38
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-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 6861416) is 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is IHUVKWJPIXDUJR-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H16ClN3S/c17-15-8-6-14(7-9-15)12-19-20-16(21)18-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H2,18,20,21)/b19-12+.
What are the key properties of 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 317.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6861416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).