1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea

C12H19N3O3S — CID 64629337

IUPAC1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(8-19(3,17)18)14-10-4-6-11(7-5-10)15-12(16)13-2/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeyNHVWJNWNQUDUNE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.28
Rot. Bonds5

About 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea

1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea (PubChem CID 64629337) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
PubChem CID64629337
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
SMILESCNC(=O)Nc1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H19N3O3S/c1-9(8-19(3,17)18)14-10-4-6-11(7-5-10)15-12(16)13-2/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16)
InChIKeyNHVWJNWNQUDUNE-UHFFFAOYSA-N
XLogP1.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713
1-methyl-3-[4-(5-methylhexan-2-ylamino)phenyl]urea
CID 43744375
1-[4-(1-aminopropan-2-ylamino)phenyl]-3-methylurea
CID 103388916
1-methyl-3-[4-(4-methylpentan-2-ylamino)phenyl]urea
CID 43744400
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
2-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630132
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
methyl N-[4-(1-ethylsulfonylpropan-2-ylamino)phenyl]carbamate
CID 115918902
N-ethyl-4-(1-methylsulfonylpropan-2-ylamino)benzenesulfonamide
CID 64629339
1-(4-ethylphenyl)-3-methylurea
CID 54250791
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea (CID 64629337) is 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea is CNC(=O)Nc1ccc(NC(C)CS(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea?
The InChIKey is NHVWJNWNQUDUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(8-19(3,17)18)14-10-4-6-11(7-5-10)15-12(16)13-2/h4-7,9,14H,8H2,1-3H3,(H2,13,15,16).
What are the key properties of 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea?
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea has a molecular weight of 285.37 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea is sourced from PubChem (CID 64629337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).