3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea

C14H19ClN2OS — CID 118776991

IUPAC3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea
SMILESCc1ccc(Cl)c(NC(=O)N(C)C2CCSCC2)c1
InChIInChI=1S/C14H19ClN2OS/c1-10-3-4-12(15)13(9-10)16-14(18)17(2)11-5-7-19-8-6-11/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)
InChIKeyFDNADNWYAHUBPE-UHFFFAOYSA-N
MW298.84 g/mol
LogP4.01
Rot. Bonds2

About 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea

3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea (PubChem CID 118776991) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea
PubChem CID118776991
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea
SMILESCc1ccc(Cl)c(NC(=O)N(C)C2CCSCC2)c1
InChIInChI=1S/C14H19ClN2OS/c1-10-3-4-12(15)13(9-10)16-14(18)17(2)11-5-7-19-8-6-11/h3-4,9,11H,5-8H2,1-2H3,(H,16,18)
InChIKeyFDNADNWYAHUBPE-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea?
The IUPAC name of 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea (CID 118776991) is 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea.
What is the SMILES notation for 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea?
The canonical SMILES for 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea is Cc1ccc(Cl)c(NC(=O)N(C)C2CCSCC2)c1.
What is the InChIKey of 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea?
The InChIKey is FDNADNWYAHUBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10-3-4-12(15)13(9-10)16-14(18)17(2)11-5-7-19-8-6-11/h3-4,9,11H,5-8H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea?
3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea has a molecular weight of 298.84 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenyl)-1-methyl-1-(thian-4-yl)urea is sourced from PubChem (CID 118776991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).