1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea

C16H17ClN2O2S — CID 60588866

IUPAC1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(Cl)ccc2SC)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-13-6-3-11(4-7-13)10-18-16(20)19-14-9-12(17)5-8-15(14)22-2/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyVANVULPAFHBWNS-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.39
Rot. Bonds5

About 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea

1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 60588866) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea
PubChem CID60588866
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2cc(Cl)ccc2SC)cc1
InChIInChI=1S/C16H17ClN2O2S/c1-21-13-6-3-11(4-7-13)10-18-16(20)19-14-9-12(17)5-8-15(14)22-2/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyVANVULPAFHBWNS-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)urea
CID 17283665
1-(2-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868159
N'-(2,5-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2989454
N'-(5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2274078
1-[(4-chlorophenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 46699791
1-(2-ethylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 17379696
1-(5-chloro-2-methylsulfanylphenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 60588730
1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 86897116
1-(2,6-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 3407219
1-benzyl-3-(2-chloro-4-methoxyphenyl)urea
CID 110774601
1-(2-hydroxy-4-methylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868237
1-[(2,4-dichlorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 4584887

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea (CID 60588866) is 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2cc(Cl)ccc2SC)cc1.
What is the InChIKey of 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is VANVULPAFHBWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-21-13-6-3-11(4-7-13)10-18-16(20)19-14-9-12(17)5-8-15(14)22-2/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea?
1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 336.84 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylsulfanylphenyl)-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 60588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).