1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea

C14H19N3O — CID 94826096

IUPAC1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C14H19N3O/c1-9(2)11(4)16-14(18)17-13-7-12(8-15)6-5-10(13)3/h5-7,9,11H,1-4H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyCKNMLYBGTXKOSU-NSHDSACASA-N
MW245.33 g/mol
LogP3.03
Rot. Bonds3

About 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea

1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea (PubChem CID 94826096) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
PubChem CID94826096
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C
InChIInChI=1S/C14H19N3O/c1-9(2)11(4)16-14(18)17-13-7-12(8-15)6-5-10(13)3/h5-7,9,11H,1-4H3,(H2,16,17,18)/t11-/m0/s1
InChIKeyCKNMLYBGTXKOSU-NSHDSACASA-N
XLogP3.03
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-cyanophenyl)-3-(3-methylbutan-2-yl)urea
CID 47159354
N-[4-methyl-3-[[(2S)-3-methylbutan-2-yl]carbamoylamino]phenyl]acetamide
CID 94177222
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
1-(2-chlorophenyl)-3-(5-cyano-2-methylphenyl)urea
CID 62105247
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
6-[(5-cyano-2-methylphenyl)carbamoylamino]hexanoic acid
CID 62104886
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea (CID 94826096) is 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea is Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C.
What is the InChIKey of 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea?
The InChIKey is CKNMLYBGTXKOSU-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O/c1-9(2)11(4)16-14(18)17-13-7-12(8-15)6-5-10(13)3/h5-7,9,11H,1-4H3,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea?
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea has a molecular weight of 245.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 94826096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).