1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea

C16H17N3S — CID 7264044

IUPAC1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
SMILESCCc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-2-13-8-10-14(11-9-13)12-17-19-16(20)18-15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H2,18,19,20)/b17-12+
InChIKeyHXCTZYONZIBXKZ-SFQUDFHCSA-N
MW283.40 g/mol
LogP3.57
Rot. Bonds4

About 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 7264044) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
PubChem CID7264044
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
SMILESCCc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-2-13-8-10-14(11-9-13)12-17-19-16(20)18-15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H2,18,19,20)/b17-12+
InChIKeyHXCTZYONZIBXKZ-SFQUDFHCSA-N
XLogP3.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.57
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

1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-phenyl-3-[(Z)-3-phenylpropylideneamino]thiourea
CID 6231259

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea (CID 7264044) is 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea is CCc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is HXCTZYONZIBXKZ-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-13-8-10-14(11-9-13)12-17-19-16(20)18-15-6-4-3-5-7-15/h3-12H,2H2,1H3,(H2,18,19,20)/b17-12+.
What are the key properties of 1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 283.40 g/mol, XLogP of 3.57, 4 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-phenylthiourea is sourced from PubChem (CID 7264044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).