1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride

C10H14Cl2N4O — CID 3052250

IUPAC1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride
SMILESCc1cccc(Cl)c1N(C)C(=O)N=C(N)N.Cl
InChIInChI=1S/C10H13ClN4O.ClH/c1-6-4-3-5-7(11)8(6)15(2)10(16)14-9(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H
InChIKeyPBQYYBJEUZPADB-UHFFFAOYSA-N
MW277.16 g/mol
LogP1.90
Rot. Bonds1

About 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride

1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride (PubChem CID 3052250) has the molecular formula C10H14Cl2N4O and a molecular weight of 277.16 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride
PubChem CID3052250
Molecular FormulaC10H14Cl2N4O
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Name1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride
SMILESCc1cccc(Cl)c1N(C)C(=O)N=C(N)N.Cl
InChIInChI=1S/C10H13ClN4O.ClH/c1-6-4-3-5-7(11)8(6)15(2)10(16)14-9(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H
InChIKeyPBQYYBJEUZPADB-UHFFFAOYSA-N
XLogP1.90
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride (CID 3052250) is 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride is Cc1cccc(Cl)c1N(C)C(=O)N=C(N)N.Cl.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride?
The InChIKey is PBQYYBJEUZPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O.ClH/c1-6-4-3-5-7(11)8(6)15(2)10(16)14-9(12)13;/h3-5H,1-2H3,(H4,12,13,14,16);1H.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride?
1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride has a molecular weight of 277.16 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-(diaminomethylidene)-1-methylurea;hydrochloride is sourced from PubChem (CID 3052250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).