1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea

C22H21N3OS — CID 22829855

IUPAC1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C(\C)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3OS/c1-16(17-11-13-19(14-12-17)18-7-4-3-5-8-18)24-25-22(27)23-20-9-6-10-21(15-20)26-2/h3-15H,1-2H3,(H2,23,25,27)/b24-16+
InChIKeyQDBXMHHXPLJGSK-LFVJCYFKSA-N
MW375.50 g/mol
LogP5.07
Rot. Bonds5

About 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea

1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea (PubChem CID 22829855) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
PubChem CID22829855
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C(\C)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3OS/c1-16(17-11-13-19(14-12-17)18-7-4-3-5-8-18)24-25-22(27)23-20-9-6-10-21(15-20)26-2/h3-15H,1-2H3,(H2,23,25,27)/b24-16+
InChIKeyQDBXMHHXPLJGSK-LFVJCYFKSA-N
XLogP5.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
1-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135983097
1-(2-methoxyphenyl)-3-[1-(4-phenylphenyl)ethylideneamino]thiourea
CID 4083793
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966014
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256403
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 5496134
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
1-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 7933948
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea (CID 22829855) is 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea is COc1cccc(NC(=S)N/N=C(\C)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea?
The InChIKey is QDBXMHHXPLJGSK-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-16(17-11-13-19(14-12-17)18-7-4-3-5-8-18)24-25-22(27)23-20-9-6-10-21(15-20)26-2/h3-15H,1-2H3,(H2,23,25,27)/b24-16+.
What are the key properties of 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea has a molecular weight of 375.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 22829855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).