1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

C26H21Cl2N3OS — CID 123234862

IUPAC1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3OS/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-33-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32)
InChIKeyPTKPSMKYPHQOCO-UHFFFAOYSA-N
MW494.45 g/mol
LogP8.10
Rot. Bonds7

About 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea

1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (PubChem CID 123234862) has the molecular formula C26H21Cl2N3OS and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
PubChem CID123234862
Molecular FormulaC26H21Cl2N3OS
Molecular Weight494.45 g/mol
Exact Mass493.08
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
SMILESO=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C26H21Cl2N3OS/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-33-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32)
InChIKeyPTKPSMKYPHQOCO-UHFFFAOYSA-N
XLogP8.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 58.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea (CID 123234862) is 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is O=C(NCc1cc(Cl)cc(Cl)c1)Nc1ccc(NSc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
The InChIKey is PTKPSMKYPHQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3OS/c27-20-14-18(15-21(28)16-20)17-29-26(32)30-22-10-12-23(13-11-22)31-33-25-9-5-4-8-24(25)19-6-2-1-3-7-19/h1-16,31H,17H2,(H2,29,30,32).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea?
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea has a molecular weight of 494.45 g/mol, XLogP of 8.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea is sourced from PubChem (CID 123234862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).