N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine

C18H21F3N4S — CID 134448076

IUPACN-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine
SMILESC=N/C(=C\SCCC)C(=C)Nc1cn(C2=CCCC(C(F)(F)F)=C2)cn1
InChIInChI=1S/C18H21F3N4S/c1-4-8-26-11-16(22-3)13(2)24-17-10-25(12-23-17)15-7-5-6-14(9-15)18(19,20)21/h7,9-12,24H,2-6,8H2,1H3/b16-11-
InChIKeyNCCZQMIXSFFTDX-WJDWOHSUSA-N
MW382.46 g/mol
LogP5.62
Rot. Bonds8

About N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine

N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine (PubChem CID 134448076) has the molecular formula C18H21F3N4S and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine.

Molecular Properties

Compound NameN-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine
PubChem CID134448076
Molecular FormulaC18H21F3N4S
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC NameN-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine
SMILESC=N/C(=C\SCCC)C(=C)Nc1cn(C2=CCCC(C(F)(F)F)=C2)cn1
InChIInChI=1S/C18H21F3N4S/c1-4-8-26-11-16(22-3)13(2)24-17-10-25(12-23-17)15-7-5-6-14(9-15)18(19,20)21/h7,9-12,24H,2-6,8H2,1H3/b16-11-
InChIKeyNCCZQMIXSFFTDX-WJDWOHSUSA-N
XLogP5.62
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine?
The IUPAC name of N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine (CID 134448076) is N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine.
What is the SMILES notation for N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine?
The canonical SMILES for N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine is C=N/C(=C\SCCC)C(=C)Nc1cn(C2=CCCC(C(F)(F)F)=C2)cn1.
What is the InChIKey of N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine?
The InChIKey is NCCZQMIXSFFTDX-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H21F3N4S/c1-4-8-26-11-16(22-3)13(2)24-17-10-25(12-23-17)15-7-5-6-14(9-15)18(19,20)21/h7,9-12,24H,2-6,8H2,1H3/b16-11-.
What are the key properties of N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine?
N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine has a molecular weight of 382.46 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(methylideneamino)-4-propylsulfanylbuta-1,3-dien-2-yl]-1-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]imidazol-4-amine is sourced from PubChem (CID 134448076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).