1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea

C16H14Cl2N4O2 — CID 134113027

IUPAC1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea
SMILESCC(C#N)CN(/N=C/c1ccco1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O2/c1-11(8-19)10-22(20-9-13-3-2-6-24-13)16(23)21-12-4-5-14(17)15(18)7-12/h2-7,9,11H,10H2,1H3,(H,21,23)/b20-9+
InChIKeyYTNDSWVTTMNDLA-AWQFTUOYSA-N
MW365.22 g/mol
LogP4.61
Rot. Bonds5

About 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea

1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea (PubChem CID 134113027) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea
PubChem CID134113027
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea
SMILESCC(C#N)CN(/N=C/c1ccco1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H14Cl2N4O2/c1-11(8-19)10-22(20-9-13-3-2-6-24-13)16(23)21-12-4-5-14(17)15(18)7-12/h2-7,9,11H,10H2,1H3,(H,21,23)/b20-9+
InChIKeyYTNDSWVTTMNDLA-AWQFTUOYSA-N
XLogP4.61
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(2-methylpropyl)urea
CID 47278262
2-[3-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-(furan-2-ylmethylideneamino)acetamide
CID 2829484
3,4-dichloro-N-(furan-2-ylmethylideneamino)benzamide
CID 4991897
(E)-N-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 21372266
N-(3,4-dichlorophenyl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917918
3-(4-chlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]-1-methylthiourea
CID 134112858
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5131929
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]-N-methylacetamide
CID 8921583
N-(3-chloro-4-fluorophenyl)-N'-[(E)-furan-2-ylmethylideneamino]oxamide
CID 6890226
N-(3,4-dichlorophenyl)-2-[(2E,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852306
1-[2,2-bis(furan-2-yl)ethyl]-3-(3,4-dichlorophenyl)urea
CID 131701819
3-(3,4-dichlorophenyl)-1-(2-hydroxypropyl)-1-propylurea
CID 20788075

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea?
The IUPAC name of 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea (CID 134113027) is 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea?
The canonical SMILES for 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea is CC(C#N)CN(/N=C/c1ccco1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea?
The InChIKey is YTNDSWVTTMNDLA-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c1-11(8-19)10-22(20-9-13-3-2-6-24-13)16(23)21-12-4-5-14(17)15(18)7-12/h2-7,9,11H,10H2,1H3,(H,21,23)/b20-9+.
What are the key properties of 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea?
1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea has a molecular weight of 365.22 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-3-(3,4-dichlorophenyl)-1-[(E)-furan-2-ylmethylideneamino]urea is sourced from PubChem (CID 134113027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).