1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea

C17H20N2OS — CID 27868795

IUPAC1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-5-4-6-15(11-13)18-17(20)19(2)12-14-7-9-16(21-3)10-8-14/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyYHFIGWYCQTWNIU-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.38
Rot. Bonds4

About 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea

1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea (PubChem CID 27868795) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
PubChem CID27868795
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
SMILESCSc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-5-4-6-15(11-13)18-17(20)19(2)12-14-7-9-16(21-3)10-8-14/h4-11H,12H2,1-3H3,(H,18,20)
InChIKeyYHFIGWYCQTWNIU-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
1-[(4-chlorophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868392
N-methyl-4-[[methyl-[(3-methylphenyl)carbamoyl]amino]methyl]benzamide
CID 27734618
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
1-[(2-aminophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 43458533
1-(2-aminoethyl)-1-methyl-3-(3-methylphenyl)urea
CID 61350070
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
1-(3-bromopropyl)-1-methyl-3-(3-methylphenyl)urea
CID 106441564
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea (CID 27868795) is 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea is CSc1ccc(CN(C)C(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea?
The InChIKey is YHFIGWYCQTWNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-5-4-6-15(11-13)18-17(20)19(2)12-14-7-9-16(21-3)10-8-14/h4-11H,12H2,1-3H3,(H,18,20).
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea?
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea has a molecular weight of 300.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 27868795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).