4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine

C24H45N3S — CID 118403524

IUPAC4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N/Nc1nc(C)c(C)s1
InChIInChI=1S/C24H45N3S/c1-6-8-10-12-14-16-18-23(19-17-15-13-11-9-7-2)21(4)26-27-24-25-20(3)22(5)28-24/h23H,6-19H2,1-5H3,(H,25,27)/b26-21+
InChIKeyGUWVVJOXHIFWKV-YYADALCUSA-N
MW407.71 g/mol
LogP8.67
Rot. Bonds17

About 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine

4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine (PubChem CID 118403524) has the molecular formula C24H45N3S and a molecular weight of 407.71 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine
PubChem CID118403524
Molecular FormulaC24H45N3S
Molecular Weight407.71 g/mol
Exact Mass407.33
IUPAC Name4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine
SMILESCCCCCCCCC(CCCCCCCC)/C(C)=N/Nc1nc(C)c(C)s1
InChIInChI=1S/C24H45N3S/c1-6-8-10-12-14-16-18-23(19-17-15-13-11-9-7-2)21(4)26-27-24-25-20(3)22(5)28-24/h23H,6-19H2,1-5H3,(H,25,27)/b26-21+
InChIKeyGUWVVJOXHIFWKV-YYADALCUSA-N
XLogP8.67
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.71
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-propylheptan-1-amine
CID 61336142
methane;(NE)-N-(3-octylundecan-2-ylidene)hydroxylamine
CID 172958785
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
(E)-3-octyl-N-(propan-2-ylideneamino)undecan-2-imine
CID 118634138
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-propan-2-ylhexan-1-amine
CID 61333638
N-[(E)-3-heptyldecan-2-ylideneamino]-N-methylmethanamine
CID 130417058
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]ethanol
CID 65169269
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 119269701
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 61467509
2-[[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pentanoic acid
CID 65223400
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]octan-1-amine
CID 115567823
4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]phenol
CID 115691416

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine (CID 118403524) is 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine is CCCCCCCCC(CCCCCCCC)/C(C)=N/Nc1nc(C)c(C)s1.
What is the InChIKey of 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine?
The InChIKey is GUWVVJOXHIFWKV-YYADALCUSA-N. The full InChI is InChI=1S/C24H45N3S/c1-6-8-10-12-14-16-18-23(19-17-15-13-11-9-7-2)21(4)26-27-24-25-20(3)22(5)28-24/h23H,6-19H2,1-5H3,(H,25,27)/b26-21+.
What are the key properties of 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine?
4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine has a molecular weight of 407.71 g/mol, XLogP of 8.67, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[(E)-3-octylundecan-2-ylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 118403524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).