[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea

C18H15F3N4O — CID 150950229

IUPAC[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)14-7-5-12(6-8-14)10-25-11-13(9-23-24-17(22)26)15-3-1-2-4-16(15)25/h1-9,11H,10H2,(H3,22,24,26)
InChIKeyLJXZVWQKIPEWDT-UHFFFAOYSA-N
MW360.34 g/mol
LogP3.71
Rot. Bonds4

About [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea

[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea (PubChem CID 150950229) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
PubChem CID150950229
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)14-7-5-12(6-8-14)10-25-11-13(9-23-24-17(22)26)15-3-1-2-4-16(15)25/h1-9,11H,10H2,(H3,22,24,26)
InChIKeyLJXZVWQKIPEWDT-UHFFFAOYSA-N
XLogP3.71
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
2-(4-bromophenyl)-N-[(Z)-[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 98050723
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3906318
1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 86579605
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2,2-diphenylacetamide
CID 23476926

Frequently Asked Questions

What is the IUPAC name of [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea?
The IUPAC name of [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea (CID 150950229) is [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea.
What is the SMILES notation for [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea?
The canonical SMILES for [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea is NC(=O)NN=Cc1cn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea?
The InChIKey is LJXZVWQKIPEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c19-18(20,21)14-7-5-12(6-8-14)10-25-11-13(9-23-24-17(22)26)15-3-1-2-4-16(15)25/h1-9,11H,10H2,(H3,22,24,26).
What are the key properties of [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea?
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea has a molecular weight of 360.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea is sourced from PubChem (CID 150950229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).