1-(2-chloro-4-methylanilino)-3-prop-2-enylurea

C11H14ClN3O — CID 19762178

IUPAC1-(2-chloro-4-methylanilino)-3-prop-2-enylurea
SMILESC=CCNC(=O)NNc1ccc(C)cc1Cl
InChIInChI=1S/C11H14ClN3O/c1-3-6-13-11(16)15-14-10-5-4-8(2)7-9(10)12/h3-5,7,14H,1,6H2,2H3,(H2,13,15,16)
InChIKeyNHTUTCAACCWVHP-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.46
Rot. Bonds4

About 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea

1-(2-chloro-4-methylanilino)-3-prop-2-enylurea (PubChem CID 19762178) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-chloro-4-methylanilino)-3-prop-2-enylurea
PubChem CID19762178
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name1-(2-chloro-4-methylanilino)-3-prop-2-enylurea
SMILESC=CCNC(=O)NNc1ccc(C)cc1Cl
InChIInChI=1S/C11H14ClN3O/c1-3-6-13-11(16)15-14-10-5-4-8(2)7-9(10)12/h3-5,7,14H,1,6H2,2H3,(H2,13,15,16)
InChIKeyNHTUTCAACCWVHP-UHFFFAOYSA-N
XLogP2.46
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea?
The IUPAC name of 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea (CID 19762178) is 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea?
The canonical SMILES for 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea is C=CCNC(=O)NNc1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea?
The InChIKey is NHTUTCAACCWVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-3-6-13-11(16)15-14-10-5-4-8(2)7-9(10)12/h3-5,7,14H,1,6H2,2H3,(H2,13,15,16).
What are the key properties of 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea?
1-(2-chloro-4-methylanilino)-3-prop-2-enylurea has a molecular weight of 239.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylanilino)-3-prop-2-enylurea is sourced from PubChem (CID 19762178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).