1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea

C16H17N3S — CID 4922452

IUPAC1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
SMILESCc1ccc(NC(=S)NN=CCc2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)18-16(20)19-17-12-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,18,19,20)
InChIKeyRYFDJCHFCGRGTM-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.51
Rot. Bonds4

About 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea

1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea (PubChem CID 4922452) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
PubChem CID4922452
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
SMILESCc1ccc(NC(=S)NN=CCc2ccccc2)cc1
InChIInChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)18-16(20)19-17-12-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,18,19,20)
InChIKeyRYFDJCHFCGRGTM-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-phenyl-3-[(Z)-3-phenylpropylideneamino]thiourea
CID 6231259
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-[(2-hydroxy-5-methylphenyl)methylideneamino]-3-phenylthiourea
CID 137250068
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea (CID 4922452) is 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea is Cc1ccc(NC(=S)NN=CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea?
The InChIKey is RYFDJCHFCGRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-13-7-9-15(10-8-13)18-16(20)19-17-12-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea?
1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea has a molecular weight of 283.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea is sourced from PubChem (CID 4922452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).