1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea

C23H23N5O2S — CID 3710651

IUPAC1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
SMILESCOc1ccc(NC(=S)Nc2ccc(C(C)=NNC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N5O2S/c1-16(27-28-22(29)24-18-6-4-3-5-7-18)17-8-10-19(11-9-17)25-23(31)26-20-12-14-21(30-2)15-13-20/h3-15H,1-2H3,(H2,24,28,29)(H2,25,26,31)
InChIKeyZSMHSNBKVYDRGH-UHFFFAOYSA-N
MW433.54 g/mol
LogP5.05
Rot. Bonds6

About 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea

1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea (PubChem CID 3710651) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
PubChem CID3710651
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
SMILESCOc1ccc(NC(=S)Nc2ccc(C(C)=NNC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C23H23N5O2S/c1-16(27-28-22(29)24-18-6-4-3-5-7-18)17-8-10-19(11-9-17)25-23(31)26-20-12-14-21(30-2)15-13-20/h3-15H,1-2H3,(H2,24,28,29)(H2,25,26,31)
InChIKeyZSMHSNBKVYDRGH-UHFFFAOYSA-N
XLogP5.05
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 55.05
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-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
CID 177439250
1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
4-benzamido-N-[1-(4-methoxyphenyl)ethylideneamino]benzamide
CID 3289478
1-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 9241529
2-anilino-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 7784236
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 22829855
N-[(Z)-1-[4-(2-anilino-2-oxoethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359242
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4-phenylbenzamide
CID 5496134
N,N'-bis[1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 4100154

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea?
The IUPAC name of 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea (CID 3710651) is 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea?
The canonical SMILES for 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea is COc1ccc(NC(=S)Nc2ccc(C(C)=NNC(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea?
The InChIKey is ZSMHSNBKVYDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-16(27-28-22(29)24-18-6-4-3-5-7-18)17-8-10-19(11-9-17)25-23(31)26-20-12-14-21(30-2)15-13-20/h3-15H,1-2H3,(H2,24,28,29)(H2,25,26,31).
What are the key properties of 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea?
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea has a molecular weight of 433.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea is sourced from PubChem (CID 3710651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).