N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine

C18H26F2N4S — CID 174322758

IUPACN-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine
SMILESC=C/C=C\NCN(Cc1ncc(C(=CC)CC(=C)C(F)F)[nH]1)SCC
InChIInChI=1S/C18H26F2N4S/c1-5-8-9-21-13-24(25-7-3)12-17-22-11-16(23-17)15(6-2)10-14(4)18(19)20/h5-6,8-9,11,18,21H,1,4,7,10,12-13H2,2-3H3,(H,22,23)/b9-8-,15-6?
InChIKeyBGSASHKJNZKNKG-GPKHQEQRSA-N
MW368.50 g/mol
LogP4.74
Rot. Bonds12

About N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine

N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine (PubChem CID 174322758) has the molecular formula C18H26F2N4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine
PubChem CID174322758
Molecular FormulaC18H26F2N4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine
SMILESC=C/C=C\NCN(Cc1ncc(C(=CC)CC(=C)C(F)F)[nH]1)SCC
InChIInChI=1S/C18H26F2N4S/c1-5-8-9-21-13-24(25-7-3)12-17-22-11-16(23-17)15(6-2)10-14(4)18(19)20/h5-6,8-9,11,18,21H,1,4,7,10,12-13H2,2-3H3,(H,22,23)/b9-8-,15-6?
InChIKeyBGSASHKJNZKNKG-GPKHQEQRSA-N
XLogP4.74
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine (CID 174322758) is N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine is C=C/C=C\NCN(Cc1ncc(C(=CC)CC(=C)C(F)F)[nH]1)SCC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine?
The InChIKey is BGSASHKJNZKNKG-GPKHQEQRSA-N. The full InChI is InChI=1S/C18H26F2N4S/c1-5-8-9-21-13-24(25-7-3)12-17-22-11-16(23-17)15(6-2)10-14(4)18(19)20/h5-6,8-9,11,18,21H,1,4,7,10,12-13H2,2-3H3,(H,22,23)/b9-8-,15-6?.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine?
N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine has a molecular weight of 368.50 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-N'-[[5-[5-(difluoromethyl)hexa-2,5-dien-3-yl]-1H-imidazol-2-yl]methyl]-N'-ethylsulfanylmethanediamine is sourced from PubChem (CID 174322758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).