1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

C26H22ClN3OS — CID 123573415

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22ClN3OS/c27-21-12-10-19(11-13-21)18-28-26(31)29-22-14-16-23(17-15-22)30-32-25-9-5-4-8-24(25)20-6-2-1-3-7-20/h1-17,30H,18H2,(H2,28,29,31)
InChIKeyZVYJFKNMTPDTHX-UHFFFAOYSA-N
MW460.00 g/mol
LogP7.45
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (PubChem CID 123573415) has the molecular formula C26H22ClN3OS and a molecular weight of 460.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
PubChem CID123573415
Molecular FormulaC26H22ClN3OS
Molecular Weight460.00 g/mol
Exact Mass459.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1ccc(Cl)cc1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H22ClN3OS/c27-21-12-10-19(11-13-21)18-28-26(31)29-22-14-16-23(17-15-22)30-32-25-9-5-4-8-24(25)20-6-2-1-3-7-20/h1-17,30H,18H2,(H2,28,29,31)
InChIKeyZVYJFKNMTPDTHX-UHFFFAOYSA-N
XLogP7.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123234862
1-(1H-indol-6-ylmethyl)-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123502294
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-chlorophenyl)methyl]-3-[4-[(1S)-1-methylsulfanylethyl]phenyl]urea
CID 166706416
1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874844
1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (CID 123573415) is 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is O=C(NCc1ccc(Cl)cc1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The InChIKey is ZVYJFKNMTPDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3OS/c27-21-12-10-19(11-13-21)18-28-26(31)29-22-14-16-23(17-15-22)30-32-25-9-5-4-8-24(25)20-6-2-1-3-7-20/h1-17,30H,18H2,(H2,28,29,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea has a molecular weight of 460.00 g/mol, XLogP of 7.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is sourced from PubChem (CID 123573415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).