[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane

C27H37N3S — CID 158634364

IUPAC[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.CC.NC(=S)NN=C(c1ccccc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C21H19N3S.3C2H6/c22-21(25)24-23-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16;3*1-2/h1-13,15H,14H2,(H3,22,24,25);3*1-2H3
InChIKeyHZOYTLHTFLNGDS-UHFFFAOYSA-N
MW435.68 g/mol
LogP6.94
Rot. Bonds5

About [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane

[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane (PubChem CID 158634364) has the molecular formula C27H37N3S and a molecular weight of 435.68 g/mol. Its IUPAC name is [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane.

Molecular Properties

Compound Name[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
PubChem CID158634364
Molecular FormulaC27H37N3S
Molecular Weight435.68 g/mol
Exact Mass435.27
IUPAC Name[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.CC.NC(=S)NN=C(c1ccccc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C21H19N3S.3C2H6/c22-21(25)24-23-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16;3*1-2/h1-13,15H,14H2,(H3,22,24,25);3*1-2H3
InChIKeyHZOYTLHTFLNGDS-UHFFFAOYSA-N
XLogP6.94
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.68
LogP ≤ 56.94
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-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[(E)-[(3-bromophenyl)-(3-phenylmethoxyphenyl)methylidene]amino]thiourea
CID 52941092
[(E)-[(3-bromophenyl)-(4-bromophenyl)methylidene]amino]thiourea
CID 46232850
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
(1-phenylethylideneamino)thiourea
CID 912962
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079
[[(4-nitrophenyl)-phenylmethylidene]amino]thiourea
CID 3633484
3-benzylbenzamide;hydrochloride
CID 159409318
ethylbenzene;(propan-2-ylideneamino)thiourea
CID 174477199
[(Z)-4-phenylbutan-2-ylideneamino]thiourea
CID 5360785
1-[3-(bromomethyl)phenyl]-N-methoxy-1-phenylmethanimine
CID 87106056

Frequently Asked Questions

What is the IUPAC name of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?
The IUPAC name of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane (CID 158634364) is [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane.
What is the SMILES notation for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?
The canonical SMILES for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane is CC.CC.CC.NC(=S)NN=C(c1ccccc1)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?
The InChIKey is HZOYTLHTFLNGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S.3C2H6/c22-21(25)24-23-20(18-11-5-2-6-12-18)19-13-7-10-17(15-19)14-16-8-3-1-4-9-16;3*1-2/h1-13,15H,14H2,(H3,22,24,25);3*1-2H3.
What are the key properties of [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane?
[[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane has a molecular weight of 435.68 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3-benzylphenyl)-phenylmethylidene]amino]thiourea;ethane is sourced from PubChem (CID 158634364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).