1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea

C30H30N4O2S2 — CID 134232357

IUPAC1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccccc2Cc2ccc(C)c(NC(=O)Nc3cccc(SC)c3)c2)cc1
InChIInChI=1S/C30H30N4O2S2/c1-20-11-12-21(18-28(20)34-30(36)32-24-8-6-9-26(19-24)38-3)17-22-7-4-5-10-27(22)33-29(35)31-23-13-15-25(37-2)16-14-23/h4-16,18-19H,17H2,1-3H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyLEQYYEMWDIBEQJ-UHFFFAOYSA-N
MW542.73 g/mol
LogP8.32
Rot. Bonds8

About 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea

1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 134232357) has the molecular formula C30H30N4O2S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID134232357
Molecular FormulaC30H30N4O2S2
Molecular Weight542.73 g/mol
Exact Mass542.18
IUPAC Name1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCSc1ccc(NC(=O)Nc2ccccc2Cc2ccc(C)c(NC(=O)Nc3cccc(SC)c3)c2)cc1
InChIInChI=1S/C30H30N4O2S2/c1-20-11-12-21(18-28(20)34-30(36)32-24-8-6-9-26(19-24)38-3)17-22-7-4-5-10-27(22)33-29(35)31-23-13-15-25(37-2)16-14-23/h4-16,18-19H,17H2,1-3H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyLEQYYEMWDIBEQJ-UHFFFAOYSA-N
XLogP8.32
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea with MolForge

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Related Compounds

1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839629
1-(3-fluoro-4-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839665
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-(4-bromo-2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839711
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
2-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 836481
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 111120381

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea (CID 134232357) is 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea is CSc1ccc(NC(=O)Nc2ccccc2Cc2ccc(C)c(NC(=O)Nc3cccc(SC)c3)c2)cc1.
What is the InChIKey of 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is LEQYYEMWDIBEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2S2/c1-20-11-12-21(18-28(20)34-30(36)32-24-8-6-9-26(19-24)38-3)17-22-7-4-5-10-27(22)33-29(35)31-23-13-15-25(37-2)16-14-23/h4-16,18-19H,17H2,1-3H3,(H2,31,33,35)(H2,32,34,36).
What are the key properties of 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea?
1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 542.73 g/mol, XLogP of 8.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-methyl-3-[(3-methylsulfanylphenyl)carbamoylamino]phenyl]methyl]phenyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 134232357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).