1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea

C15H21N3OS — CID 97320188

IUPAC1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1cccc(NC(=O)N(C)[C@@H](C)CC#N)c1C
InChIInChI=1S/C15H21N3OS/c1-11(8-9-16)18(3)15(19)17-14-7-5-6-13(10-20-4)12(14)2/h5-7,11H,8,10H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyDWINHCDGPXKTDF-NSHDSACASA-N
MW291.42 g/mol
LogP3.62
Rot. Bonds5

About 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea

1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea (PubChem CID 97320188) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
PubChem CID97320188
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea
SMILESCSCc1cccc(NC(=O)N(C)[C@@H](C)CC#N)c1C
InChIInChI=1S/C15H21N3OS/c1-11(8-9-16)18(3)15(19)17-14-7-5-6-13(10-20-4)12(14)2/h5-7,11H,8,10H2,1-4H3,(H,17,19)/t11-/m0/s1
InChIKeyDWINHCDGPXKTDF-NSHDSACASA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
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
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
N-(1-cyanopropan-2-yl)-N,2,3-trimethylbenzamide
CID 63224492
2-(2-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222105

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea (CID 97320188) is 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea is CSCc1cccc(NC(=O)N(C)[C@@H](C)CC#N)c1C.
What is the InChIKey of 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea?
The InChIKey is DWINHCDGPXKTDF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11(8-9-16)18(3)15(19)17-14-7-5-6-13(10-20-4)12(14)2/h5-7,11H,8,10H2,1-4H3,(H,17,19)/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea?
1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea has a molecular weight of 291.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-cyanopropan-2-yl]-1-methyl-3-[2-methyl-3-(methylsulfanylmethyl)phenyl]urea is sourced from PubChem (CID 97320188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).