1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea

C12H16N6O — CID 143466051

IUPAC1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
SMILESCNNC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C12H16N6O/c1-14-17-12(19)16-10-4-5-11(9(6-10)7-13)15-8-18(2)3/h4-6,8,14H,1-3H3,(H2,16,17,19)/b15-8+
InChIKeyRJEYXWVJAXVBEF-OVCLIPMQSA-N
MW260.30 g/mol
LogP1.04
Rot. Bonds4

About 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea

1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea (PubChem CID 143466051) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea.

Molecular Properties

Compound Name1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
PubChem CID143466051
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
SMILESCNNC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C12H16N6O/c1-14-17-12(19)16-10-4-5-11(9(6-10)7-13)15-8-18(2)3/h4-6,8,14H,1-3H3,(H2,16,17,19)/b15-8+
InChIKeyRJEYXWVJAXVBEF-OVCLIPMQSA-N
XLogP1.04
TPSA92.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea 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-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(cyclopropylmethyl)urea
CID 137376594
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
CID 175431765
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]morpholine-2-carboxamide
CID 175306291
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
CID 163750506
N'-(2-cyano-4-methylphenyl)-N,N-dimethylmethanimidamide
CID 11446788
tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 155660828
N'-(2-cyano-4-iodophenyl)-N,N-dimethylmethanimidamide
CID 53375374
tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 155660833
N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
CID 137376678
N'-[4-(3-amino-2-sulfanylidenepropyl)-2-cyanophenyl]-N,N-dimethylmethanimidamide
CID 58140144
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea?
The IUPAC name of 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea (CID 143466051) is 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea.
What is the SMILES notation for 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea?
The canonical SMILES for 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea is CNNC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1.
What is the InChIKey of 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea?
The InChIKey is RJEYXWVJAXVBEF-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H16N6O/c1-14-17-12(19)16-10-4-5-11(9(6-10)7-13)15-8-18(2)3/h4-6,8,14H,1-3H3,(H2,16,17,19)/b15-8+.
What are the key properties of 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea?
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea has a molecular weight of 260.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea is sourced from PubChem (CID 143466051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).