1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea

C9H9ClN4O — CID 108864717

IUPAC1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
SMILESN#CCNC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C9H9ClN4O/c10-7-5-6(12)1-2-8(7)14-9(15)13-4-3-11/h1-2,5H,4,12H2,(H2,13,14,15)
InChIKeyXVCMMELMLNJSOR-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.57
Rot. Bonds2

About 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea

1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea (PubChem CID 108864717) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
PubChem CID108864717
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
SMILESN#CCNC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C9H9ClN4O/c10-7-5-6(12)1-2-8(7)14-9(15)13-4-3-11/h1-2,5H,4,12H2,(H2,13,14,15)
InChIKeyXVCMMELMLNJSOR-UHFFFAOYSA-N
XLogP1.57
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
CID 127574183
1-(4-amino-2-chlorophenyl)-3-tert-butylurea
CID 28785677
1-(4-amino-2-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 108902549
1-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780
1-(4-amino-2-chlorophenyl)-3-(phenoxymethyl)urea
CID 108888848
1-(4-amino-2-chlorophenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900021
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
N'-(4-amino-2-chlorophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 108516166
1-(4-amino-2-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882763

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea (CID 108864717) is 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea is N#CCNC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea?
The InChIKey is XVCMMELMLNJSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-7-5-6(12)1-2-8(7)14-9(15)13-4-3-11/h1-2,5H,4,12H2,(H2,13,14,15).
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea?
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea has a molecular weight of 224.65 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea is sourced from PubChem (CID 108864717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).