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

C18H21N3S — CID 6217681

IUPAC1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCCc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H21N3S/c1-2-15-8-10-17(11-9-15)14-20-21-18(22)19-13-12-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,19,21,22)/b20-14+
InChIKeyRXORNEHNFWPDTJ-XSFVSMFZSA-N
MW311.45 g/mol
LogP3.29
Rot. Bonds6

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

1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 6217681) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID6217681
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCCc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H21N3S/c1-2-15-8-10-17(11-9-15)14-20-21-18(22)19-13-12-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,19,21,22)/b20-14+
InChIKeyRXORNEHNFWPDTJ-XSFVSMFZSA-N
XLogP3.29
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.29
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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Related Compounds

4-[(4-Isopropyl-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858724
1-[(2-Chlorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9566117
1-(2-Phenylethyl)-3-[(4-propylcyclohexylidene)amino]thiourea
CID 4171246
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 6158114
1-[(E)-(2-methylcyclohexylidene)amino]-3-(2-phenylethyl)thiourea
CID 6382919
5-Cyclohexyl-4-((4-methylbenzylidene)amino)-4H-1,2,4-triazole-3-thiol
CID 6859104
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6902865
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6909017
1-[(E)-1-(4-Tert-butylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 9620553
1-cyclohexyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9609347
N1-Phenethyl-2-(4-chlorobenzylidene)hydrazine-1-carbothioamide
CID 6861416
N'-(4-isopropylbenzylidene)-N-methylcarbamohydrazonothioic acid
CID 9582736

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 6217681) is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is CCc1ccc(/C=N/NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is RXORNEHNFWPDTJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H21N3S/c1-2-15-8-10-17(11-9-15)14-20-21-18(22)19-13-12-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,19,21,22)/b20-14+.
What are the key properties of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 311.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).