N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane

C19H24F3N5OS — CID 142468067

IUPACN'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
SMILESC1CSC1.N/C(=N\N(N)CCO)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O.C3H6S/c17-16(18,19)11-5-7-12(8-6-11)22-14-4-2-1-3-13(14)15(20)23-24(21)9-10-25;1-2-4-3-1/h1-8,22,25H,9-10,21H2,(H2,20,23);1-3H2
InChIKeyCXIDSRFQYMZGRJ-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.36
Rot. Bonds6

About N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane

N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane (PubChem CID 142468067) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane.

Molecular Properties

Compound NameN'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
PubChem CID142468067
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC NameN'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane
SMILESC1CSC1.N/C(=N\N(N)CCO)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N5O.C3H6S/c17-16(18,19)11-5-7-12(8-6-11)22-14-4-2-1-3-13(14)15(20)23-24(21)9-10-25;1-2-4-3-1/h1-8,22,25H,9-10,21H2,(H2,20,23);1-3H2
InChIKeyCXIDSRFQYMZGRJ-UHFFFAOYSA-N
XLogP3.36
TPSA99.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[amino-[2-(trifluoromethoxy)ethyl]amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468180
N'-[amino(2-hydroxyethyl)amino]-5-ethyl-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468007
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide
CID 142468084
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-methylacetamide
CID 142468369
2-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]-N-hydroxyacetamide;ethane;propane
CID 142468083
N'-[amino(2-hydroxyethyl)amino]-2-(2,5-difluoroanilino)benzenecarboximidamide
CID 142468164
N'-[amino(pyridin-2-yl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142467978
N'-[(1-acetyl-3-hydroxypiperidin-3-yl)methyl-aminoamino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide
CID 142468277
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
N'-[amino(2-hydroxyethyl)amino]-2-(3-heptylanilino)benzenecarboximidamide
CID 142468274
tert-butyl 3-[amino-[(Z)-[amino-[2-[4-(trifluoromethyl)anilino]phenyl]methylidene]amino]amino]pyrrolidine-1-carboxylate
CID 142468292
N'-[amino(pyridin-2-ylmethyl)amino]-2-[4-(trifluoromethoxy)anilino]benzenecarboximidamide
CID 142468367

Frequently Asked Questions

What is the IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane?
The IUPAC name of N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane (CID 142468067) is N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane.
What is the SMILES notation for N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane?
The canonical SMILES for N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane is C1CSC1.N/C(=N\N(N)CCO)c1ccccc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane?
The InChIKey is CXIDSRFQYMZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O.C3H6S/c17-16(18,19)11-5-7-12(8-6-11)22-14-4-2-1-3-13(14)15(20)23-24(21)9-10-25;1-2-4-3-1/h1-8,22,25H,9-10,21H2,(H2,20,23);1-3H2.
What are the key properties of N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane?
N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane has a molecular weight of 427.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2-hydroxyethyl)amino]-2-[4-(trifluoromethyl)anilino]benzenecarboximidamide;thietane is sourced from PubChem (CID 142468067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).