1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea

C14H19ClN2O3S — CID 122150573

IUPAC1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea
SMILESCc1cc(NC(=O)NCC2(S(C)(=O)=O)CC2)cc(C)c1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-9-6-11(7-10(2)12(9)15)17-13(18)16-8-14(4-5-14)21(3,19)20/h6-7H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyOCBCORMTXNFGIO-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.66
Rot. Bonds4

About 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea

1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea (PubChem CID 122150573) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea
PubChem CID122150573
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea
SMILESCc1cc(NC(=O)NCC2(S(C)(=O)=O)CC2)cc(C)c1Cl
InChIInChI=1S/C14H19ClN2O3S/c1-9-6-11(7-10(2)12(9)15)17-13(18)16-8-14(4-5-14)21(3,19)20/h6-7H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyOCBCORMTXNFGIO-UHFFFAOYSA-N
XLogP2.66
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-(3,5-dichlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 103719568
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
N-(4-chloro-3,5-dimethylphenyl)-2-cyanoacetamide
CID 168523333
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-3-(4-methoxy-3,5-dimethylphenyl)urea
CID 72841080
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
4-(ethylcarbamoylamino)-2,6-dimethylbenzoic acid
CID 20619421
2-[1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclobutyl]acetic acid
CID 81149045
1-(3,5-dimethylphenyl)-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213875

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea (CID 122150573) is 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea is Cc1cc(NC(=O)NCC2(S(C)(=O)=O)CC2)cc(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
The InChIKey is OCBCORMTXNFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9-6-11(7-10(2)12(9)15)17-13(18)16-8-14(4-5-14)21(3,19)20/h6-7H,4-5,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea?
1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea has a molecular weight of 330.84 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenyl)-3-[(1-methylsulfonylcyclopropyl)methyl]urea is sourced from PubChem (CID 122150573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).