1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea

C14H20N4O3S — CID 94171885

IUPAC1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N(C)C[C@@H](C)C#N)c1
InChIInChI=1S/C14H20N4O3S/c1-11(8-15)10-18(3)14(19)17-9-12-5-4-6-13(7-12)22(20,21)16-2/h4-7,11,16H,9-10H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyJQSQUTZQWHPUGY-NSHDSACASA-N
MW324.41 g/mol
LogP0.90
Rot. Bonds6

About 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea

1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea (PubChem CID 94171885) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
PubChem CID94171885
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
SMILESCNS(=O)(=O)c1cccc(CNC(=O)N(C)C[C@@H](C)C#N)c1
InChIInChI=1S/C14H20N4O3S/c1-11(8-15)10-18(3)14(19)17-9-12-5-4-6-13(7-12)22(20,21)16-2/h4-7,11,16H,9-10H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyJQSQUTZQWHPUGY-NSHDSACASA-N
XLogP0.90
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanopropyl)-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 51084556
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
2-[2-[[[2-cyanopropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81311145
tert-butyl N-[[3-[[[(2S)-2-cyanopropyl]-methylcarbamoyl]amino]phenyl]methyl]carbamate
CID 95327057
1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
CID 86876562
2-(N-methylanilino)-N-[[3-(methylsulfamoyl)phenyl]methyl]benzamide
CID 55933427
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111247529
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111691236
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111283024

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea (CID 94171885) is 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea is CNS(=O)(=O)c1cccc(CNC(=O)N(C)C[C@@H](C)C#N)c1.
What is the InChIKey of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
The InChIKey is JQSQUTZQWHPUGY-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-11(8-15)10-18(3)14(19)17-9-12-5-4-6-13(7-12)22(20,21)16-2/h4-7,11,16H,9-10H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea?
1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea has a molecular weight of 324.41 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea is sourced from PubChem (CID 94171885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).