1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea

C27H24Cl2N4OS2 — CID 144610213

IUPAC1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(SNc3ccc(Cl)cc3)c2)cc1SNc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4OS2/c1-17-3-9-23(15-25(17)35-32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)36-33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34)
InChIKeyOJLDAINGQJMIFJ-UHFFFAOYSA-N
MW555.56 g/mol
LogP9.49
Rot. Bonds8

About 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea

1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea (PubChem CID 144610213) has the molecular formula C27H24Cl2N4OS2 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea
PubChem CID144610213
Molecular FormulaC27H24Cl2N4OS2
Molecular Weight555.56 g/mol
Exact Mass554.08
IUPAC Name1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(SNc3ccc(Cl)cc3)c2)cc1SNc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4OS2/c1-17-3-9-23(15-25(17)35-32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)36-33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34)
InChIKeyOJLDAINGQJMIFJ-UHFFFAOYSA-N
XLogP9.49
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 59.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
1-(5-chloro-2-methylphenyl)-3-(4-methylphenyl)urea
CID 4577351
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
2-amino-N-[3-[(4-chlorophenyl)carbamoylamino]-4-methylphenyl]acetamide
CID 39186247
3-[(4-chlorophenyl)carbamoylamino]-4-methylbenzoate
CID 7657756
1-(5-chloro-2-fluorophenyl)-3-(3,4-dimethylphenyl)urea
CID 46859781
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-(5-carbamothioyl-2-methylphenyl)-3-(4-chlorophenyl)urea
CID 62103362
1-(3-chloro-4-methylphenyl)-3-[(E)-2-(4-chlorophenyl)ethenyl]urea
CID 108908299
1-(3-amino-4-methylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107652923
1-(4-chlorophenyl)-3-(2-methyl-4-pyridinyl)urea
CID 110755160
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea?
The IUPAC name of 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea (CID 144610213) is 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea.
What is the SMILES notation for 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea?
The canonical SMILES for 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C)c(SNc3ccc(Cl)cc3)c2)cc1SNc1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea?
The InChIKey is OJLDAINGQJMIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4OS2/c1-17-3-9-23(15-25(17)35-32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)36-33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34).
What are the key properties of 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea?
1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea has a molecular weight of 555.56 g/mol, XLogP of 9.49, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4-chloroanilino)sulfanyl-4-methylphenyl]urea is sourced from PubChem (CID 144610213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).