1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea

C12H13Cl2N3O — CID 63224591

IUPAC1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCC(CC#N)N(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2N3O/c1-8(5-6-15)17(2)12(18)16-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,16,18)
InChIKeyRGYFZYGSNPRIHJ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.76
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea

1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea (PubChem CID 63224591) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
PubChem CID63224591
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
SMILESCC(CC#N)N(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H13Cl2N3O/c1-8(5-6-15)17(2)12(18)16-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,16,18)
InChIKeyRGYFZYGSNPRIHJ-UHFFFAOYSA-N
XLogP3.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-2-methylsulfanylphenyl)-1-[(2R)-1-cyanopropan-2-yl]-1-methylurea
CID 97048359
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223172
5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-2-(propylamino)benzamide
CID 63228421
4-chloro-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426178
2-(3-chlorophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63224955
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
N-(2-chloro-4-methylphenyl)-N'-[(2R)-1-cyanopropan-2-yl]-N'-methyloxamide
CID 129381802
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
CID 97320188

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea (CID 63224591) is 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea is CC(CC#N)N(C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
The InChIKey is RGYFZYGSNPRIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-8(5-6-15)17(2)12(18)16-11-7-9(13)3-4-10(11)14/h3-4,7-8H,5H2,1-2H3,(H,16,18).
What are the key properties of 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea?
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea has a molecular weight of 286.16 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 63224591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).