1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea

C12H15N3O — CID 63225008

IUPAC1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
SMILESCC(CC#N)N(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15N3O/c1-10(8-9-13)15(2)12(16)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,16)
InChIKeyFFWLIBNISYGYLU-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.45
Rot. Bonds3

About 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea (PubChem CID 63225008) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
PubChem CID63225008
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
SMILESCC(CC#N)N(C)C(=O)Nc1ccccc1
InChIInChI=1S/C12H15N3O/c1-10(8-9-13)15(2)12(16)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,16)
InChIKeyFFWLIBNISYGYLU-UHFFFAOYSA-N
XLogP2.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
2-[1-cyanopropan-2-yl(methyl)amino]-N-phenylpropanamide
CID 63224513
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078
1-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-1-methyl-3-phenylurea
CID 63224229
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 86797514

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea?
The IUPAC name of 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea (CID 63225008) is 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea.
What is the SMILES notation for 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea?
The canonical SMILES for 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea is CC(CC#N)N(C)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea?
The InChIKey is FFWLIBNISYGYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-10(8-9-13)15(2)12(16)14-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,16).
What are the key properties of 1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea?
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea has a molecular weight of 217.27 g/mol, XLogP of 2.45, 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)-1-methyl-3-phenylurea is sourced from PubChem (CID 63225008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).