1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea

C12H15N3O — CID 47186523

IUPAC1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyGJLPTHMDCNJPGA-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea

1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea (PubChem CID 47186523) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
PubChem CID47186523
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C12H15N3O/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16)
InChIKeyGJLPTHMDCNJPGA-UHFFFAOYSA-N
XLogP1.77
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
(2R)-2-[(3-cyanophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 79010002
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
CID 115580668
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
2-cyano-N-[(3-cyanophenyl)methyl]-3-methylbutanamide
CID 62312798
1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea (CID 47186523) is 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea?
The InChIKey is GJLPTHMDCNJPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9(2)15-12(16)14-8-11-5-3-4-10(6-11)7-13/h3-6,9H,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea?
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea has a molecular weight of 217.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 47186523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).