1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea

C24H25N5O2S — CID 177439250

IUPAC1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
SMILESCOc1ccc(NC(=S)Nc2ccc(/C(C)=N/NC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H25N5O2S/c1-16-4-8-19(9-5-16)25-23(30)29-28-17(2)18-6-10-20(11-7-18)26-24(32)27-21-12-14-22(31-3)15-13-21/h4-15H,1-3H3,(H2,25,29,30)(H2,26,27,32)/b28-17+
InChIKeyCMGVHWAOZJEQJJ-OGLMXYFKSA-N
MW447.56 g/mol
LogP5.36
Rot. Bonds6

About 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea

1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea (PubChem CID 177439250) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
PubChem CID177439250
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
SMILESCOc1ccc(NC(=S)Nc2ccc(/C(C)=N/NC(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H25N5O2S/c1-16-4-8-19(9-5-16)25-23(30)29-28-17(2)18-6-10-20(11-7-18)26-24(32)27-21-12-14-22(31-3)15-13-21/h4-15H,1-3H3,(H2,25,29,30)(H2,26,27,32)/b28-17+
InChIKeyCMGVHWAOZJEQJJ-OGLMXYFKSA-N
XLogP5.36
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
N-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)ethylideneamino]oxamide
CID 3377445
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
1-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6132692
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
4-[(4-chlorobenzoyl)amino]-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 4633062
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylideneamino]-4-methoxybenzamide
CID 3473892

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea (CID 177439250) is 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea is COc1ccc(NC(=S)Nc2ccc(/C(C)=N/NC(=O)Nc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea?
The InChIKey is CMGVHWAOZJEQJJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16-4-8-19(9-5-16)25-23(30)29-28-17(2)18-6-10-20(11-7-18)26-24(32)27-21-12-14-22(31-3)15-13-21/h4-15H,1-3H3,(H2,25,29,30)(H2,26,27,32)/b28-17+.
What are the key properties of 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea?
1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea has a molecular weight of 447.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 177439250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).