(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea

C24H32Cl4N8O2 — CID 20543460

IUPAC(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea
SMILESCc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(=O)NC(C)(C)C.Cc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(N)=O
InChIInChI=1S/C14H20Cl2N4O.C10H12Cl2N4O/c1-8-6-9(15)7-10(16)11(8)20(5)12(17)18-13(21)19-14(2,3)4;1-5-3-6(11)4-7(12)8(5)16(2)9(13)15-10(14)17/h6-7H,1-5H3,(H3,17,18,19,21);3-4H,1-2H3,(H4,13,14,15,17)
InChIKeyBJXZCCQLUUYTPM-UHFFFAOYSA-N
MW606.39 g/mol
LogP5.69
Rot. Bonds2

About (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea

(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea (PubChem CID 20543460) has the molecular formula C24H32Cl4N8O2 and a molecular weight of 606.39 g/mol. Its IUPAC name is (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea.

Molecular Properties

Compound Name(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea
PubChem CID20543460
Molecular FormulaC24H32Cl4N8O2
Molecular Weight606.39 g/mol
Exact Mass604.14
IUPAC Name(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea
SMILESCc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(=O)NC(C)(C)C.Cc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(N)=O
InChIInChI=1S/C14H20Cl2N4O.C10H12Cl2N4O/c1-8-6-9(15)7-10(16)11(8)20(5)12(17)18-13(21)19-14(2,3)4;1-5-3-6(11)4-7(12)8(5)16(2)9(13)15-10(14)17/h6-7H,1-5H3,(H3,17,18,19,21);3-4H,1-2H3,(H4,13,14,15,17)
InChIKeyBJXZCCQLUUYTPM-UHFFFAOYSA-N
XLogP5.69
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.39
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea?
The IUPAC name of (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea (CID 20543460) is (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea.
What is the SMILES notation for (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea?
The canonical SMILES for (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea is Cc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(=O)NC(C)(C)C.Cc1cc(Cl)cc(Cl)c1N(C)/C(N)=N\C(N)=O.
What is the InChIKey of (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea?
The InChIKey is BJXZCCQLUUYTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N4O.C10H12Cl2N4O/c1-8-6-9(15)7-10(16)11(8)20(5)12(17)18-13(21)19-14(2,3)4;1-5-3-6(11)4-7(12)8(5)16(2)9(13)15-10(14)17/h6-7H,1-5H3,(H3,17,18,19,21);3-4H,1-2H3,(H4,13,14,15,17).
What are the key properties of (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea?
(1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea has a molecular weight of 606.39 g/mol, XLogP of 5.69, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]-3-tert-butylurea;(Z)-[amino-(2,4-dichloro-N,6-dimethylanilino)methylidene]urea is sourced from PubChem (CID 20543460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).