1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea

C8H7Cl3N4O — CID 44531269

IUPAC1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea
SMILESNC(N)=NC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl3N4O/c9-4-1-3(2-5(10)6(4)11)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16)
InChIKeyMZLQWOOSWDRPRK-UHFFFAOYSA-N
MW281.53 g/mol
LogP2.45
Rot. Bonds1

About 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea

1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea (PubChem CID 44531269) has the molecular formula C8H7Cl3N4O and a molecular weight of 281.53 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea
PubChem CID44531269
Molecular FormulaC8H7Cl3N4O
Molecular Weight281.53 g/mol
Exact Mass279.97
IUPAC Name1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea
SMILESNC(N)=NC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C8H7Cl3N4O/c9-4-1-3(2-5(10)6(4)11)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16)
InChIKeyMZLQWOOSWDRPRK-UHFFFAOYSA-N
XLogP2.45
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.53
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea (CID 44531269) is 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea is NC(N)=NC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea?
The InChIKey is MZLQWOOSWDRPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3N4O/c9-4-1-3(2-5(10)6(4)11)14-8(16)15-7(12)13/h1-2H,(H5,12,13,14,15,16).
What are the key properties of 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea?
1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea has a molecular weight of 281.53 g/mol, XLogP of 2.45, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(3,4,5-trichlorophenyl)urea is sourced from PubChem (CID 44531269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).