1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

C12H16Cl2N2O2S — CID 111452609

IUPAC1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19-7-10(2-3-17)15-12(18)16-11-5-8(13)4-9(14)6-11/h4-6,10,17H,2-3,7H2,1H3,(H2,15,16,18)
InChIKeyVNRBMLVUIFURBM-UHFFFAOYSA-N
MW323.25 g/mol
LogP3.23
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea

1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (PubChem CID 111452609) has the molecular formula C12H16Cl2N2O2S and a molecular weight of 323.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
PubChem CID111452609
Molecular FormulaC12H16Cl2N2O2S
Molecular Weight323.25 g/mol
Exact Mass322.03
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
SMILESCSCC(CCO)NC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H16Cl2N2O2S/c1-19-7-10(2-3-17)15-12(18)16-11-5-8(13)4-9(14)6-11/h4-6,10,17H,2-3,7H2,1H3,(H2,15,16,18)
InChIKeyVNRBMLVUIFURBM-UHFFFAOYSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(3-propan-2-ylphenyl)urea
CID 111452874
1-(3,5-dichlorophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 103910043
methyl (2S)-2-[(3,5-dichlorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2032561
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(2,3,4-trifluorophenyl)urea
CID 111452632
2-(2,5-dichlorophenyl)-N-(4-hydroxy-1-methylsulfanylbutan-2-yl)acetamide
CID 75384190
1-(3,5-dichlorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709984
1-(4-chlorophenyl)-3-(4-hydroxy-1-methoxybutan-2-yl)urea
CID 113240168
2,3,5,6-tetrafluoro-N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]benzamide
CID 97328543
N-(3,5-dichlorophenyl)-N'-(1-hydroxy-4-methylpentan-3-yl)oxamide
CID 111798695
1-(1-hydroxypentan-3-yl)-3-[4-(methylsulfanylmethyl)phenyl]urea
CID 111453411
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107368633
1-(4-hydroxy-1-methylsulfanylbutan-2-yl)-3-(1-phenylethyl)urea
CID 111453829

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea (CID 111452609) is 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is CSCC(CCO)NC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
The InChIKey is VNRBMLVUIFURBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2S/c1-19-7-10(2-3-17)15-12(18)16-11-5-8(13)4-9(14)6-11/h4-6,10,17H,2-3,7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea?
1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea has a molecular weight of 323.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111452609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).