1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea

C12H14IN3O — CID 97048245

IUPAC1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
SMILESC[C@H](CC#N)N(C)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C12H14IN3O/c1-9(7-8-14)16(2)12(17)15-11-5-3-10(13)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyJUFHDYZRBGXIKR-SECBINFHSA-N
MW343.17 g/mol
LogP3.06
Rot. Bonds3

About 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea

1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea (PubChem CID 97048245) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
PubChem CID97048245
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
SMILESC[C@H](CC#N)N(C)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C12H14IN3O/c1-9(7-8-14)16(2)12(17)15-11-5-3-10(13)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m1/s1
InChIKeyJUFHDYZRBGXIKR-SECBINFHSA-N
XLogP3.06
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63228672
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 86797514
3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 63224591
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
3-[2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]propanoic acid
CID 107274078

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea?
The IUPAC name of 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea (CID 97048245) is 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea.
What is the SMILES notation for 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea?
The canonical SMILES for 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea is C[C@H](CC#N)N(C)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea?
The InChIKey is JUFHDYZRBGXIKR-SECBINFHSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-9(7-8-14)16(2)12(17)15-11-5-3-10(13)4-6-11/h3-6,9H,7H2,1-2H3,(H,15,17)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea?
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea has a molecular weight of 343.17 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea is sourced from PubChem (CID 97048245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).