[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea

C22H21N3S — CID 134185796

IUPAC[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea
SMILESCC(c1ccccc1)c1cccc(/C(=N/NC(N)=S)c2ccccc2)c1
InChIInChI=1S/C22H21N3S/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)21(24-25-22(23)26)18-11-6-3-7-12-18/h2-16H,1H3,(H3,23,25,26)/b24-21+
InChIKeyGXDZRPISSGRYPJ-DARPEHSRSA-N
MW359.50 g/mol
LogP4.42
Rot. Bonds5

About [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea

[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea (PubChem CID 134185796) has the molecular formula C22H21N3S and a molecular weight of 359.50 g/mol. Its IUPAC name is [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea
PubChem CID134185796
Molecular FormulaC22H21N3S
Molecular Weight359.50 g/mol
Exact Mass359.15
IUPAC Name[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea
SMILESCC(c1ccccc1)c1cccc(/C(=N/NC(N)=S)c2ccccc2)c1
InChIInChI=1S/C22H21N3S/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)21(24-25-22(23)26)18-11-6-3-7-12-18/h2-16H,1H3,(H3,23,25,26)/b24-21+
InChIKeyGXDZRPISSGRYPJ-DARPEHSRSA-N
XLogP4.42
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.42
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 [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea?
The IUPAC name of [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea (CID 134185796) is [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea?
The canonical SMILES for [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea is CC(c1ccccc1)c1cccc(/C(=N/NC(N)=S)c2ccccc2)c1.
What is the InChIKey of [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea?
The InChIKey is GXDZRPISSGRYPJ-DARPEHSRSA-N. The full InChI is InChI=1S/C22H21N3S/c1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)21(24-25-22(23)26)18-11-6-3-7-12-18/h2-16H,1H3,(H3,23,25,26)/b24-21+.
What are the key properties of [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea?
[(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea has a molecular weight of 359.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl-[3-(1-phenylethyl)phenyl]methylidene]amino]thiourea is sourced from PubChem (CID 134185796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).