1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea

C17H17Cl3N2OS — CID 5058213

IUPAC1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(Cl)c(Cl)c1)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl3N2OS/c1-11(10-24-14-5-2-12(18)3-6-14)9-21-17(23)22-13-4-7-15(19)16(20)8-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23)
InChIKeyUPQXGEJYKKMBPA-UHFFFAOYSA-N
MW403.76 g/mol
LogP6.20
Rot. Bonds6

About 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea

1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 5058213) has the molecular formula C17H17Cl3N2OS and a molecular weight of 403.76 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
PubChem CID5058213
Molecular FormulaC17H17Cl3N2OS
Molecular Weight403.76 g/mol
Exact Mass402.01
IUPAC Name1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(Cl)c(Cl)c1)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H17Cl3N2OS/c1-11(10-24-14-5-2-12(18)3-6-14)9-21-17(23)22-13-4-7-15(19)16(20)8-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23)
InChIKeyUPQXGEJYKKMBPA-UHFFFAOYSA-N
XLogP6.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.76
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669
1-(4-chlorophenyl)-3-(3-hydroxy-2-methylpropyl)urea
CID 61355731
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
1-(3,4-dichlorophenyl)-3-(2,3-dihydroxypropyl)urea
CID 3712239
1-(3,4-dichlorophenyl)-3-[(2S)-2,3-dihydroxypropyl]urea
CID 40653606
1-(3-bromo-4-chlorophenyl)-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 97320276
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea (CID 5058213) is 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea is CC(CNC(=O)Nc1ccc(Cl)c(Cl)c1)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is UPQXGEJYKKMBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N2OS/c1-11(10-24-14-5-2-12(18)3-6-14)9-21-17(23)22-13-4-7-15(19)16(20)8-13/h2-8,11H,9-10H2,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea?
1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 403.76 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanyl-2-methylpropyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 5058213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).