(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea

C14H21FN4O — CID 20543370

IUPAC(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea
SMILESCc1ccc(N(C)/C(N)=N\C(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C14H21FN4O/c1-9-6-7-11(10(15)8-9)19(5)12(16)17-13(20)18-14(2,3)4/h6-8H,1-5H3,(H3,16,17,18,20)
InChIKeyVFZAWEOHJIDSPN-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.39
Rot. Bonds1

About (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea

(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea (PubChem CID 20543370) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea.

Molecular Properties

Compound Name(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea
PubChem CID20543370
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea
SMILESCc1ccc(N(C)/C(N)=N\C(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C14H21FN4O/c1-9-6-7-11(10(15)8-9)19(5)12(16)17-13(20)18-14(2,3)4/h6-8H,1-5H3,(H3,16,17,18,20)
InChIKeyVFZAWEOHJIDSPN-UHFFFAOYSA-N
XLogP2.39
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.39
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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Related Compounds

(1Z)-1-[amino-(N,2-dimethyl-4-nitroanilino)methylidene]-3-tert-butylurea
CID 20543396
[amino-(N,2,4-trimethylanilino)methylidene]urea
CID 57266541
3-tert-butyl-1-(2,4-dimethylphenyl)-1-methylurea
CID 115695066
(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
N-tert-butyl-2-fluoro-N,4-dimethylbenzamide
CID 123320103
1-(4-chloro-2-fluorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161421
4-amino-N-(2,4-dimethylphenyl)-N,2,2-trimethylbutanamide
CID 115156953
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
1-tert-butyl-3-(diaminomethylidene)urea
CID 12622411
3-(diaminomethylidene)-1-(4-ethyl-2-fluorophenyl)-1-methylurea
CID 21161390
3-tert-butyl-1-methyl-1-(4-methylphenyl)urea
CID 116655410
2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 79795774

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea?
The IUPAC name of (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea (CID 20543370) is (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea.
What is the SMILES notation for (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea?
The canonical SMILES for (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea is Cc1ccc(N(C)/C(N)=N\C(=O)NC(C)(C)C)c(F)c1.
What is the InChIKey of (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea?
The InChIKey is VFZAWEOHJIDSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-9-6-7-11(10(15)8-9)19(5)12(16)17-13(20)18-14(2,3)4/h6-8H,1-5H3,(H3,16,17,18,20).
What are the key properties of (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea?
(1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea has a molecular weight of 280.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-(2-fluoro-N,4-dimethylanilino)methylidene]-3-tert-butylurea is sourced from PubChem (CID 20543370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).