(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine

C17H28FNS — CID 143683757

IUPAC(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine
SMILESC=C(NCC1=CS(C)(F)CC(C(C)(C)C)=C1)/C(C)=C/C
InChIInChI=1S/C17H28FNS/c1-8-13(2)14(3)19-10-15-9-16(17(4,5)6)12-20(7,18)11-15/h8-9,11,19H,3,10,12H2,1-2,4-7H3/b13-8+
InChIKeyLCAZSTMQWNMXSH-MDWZMJQESA-N
MW297.48 g/mol
LogP5.24
Rot. Bonds4

About (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine

(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine (PubChem CID 143683757) has the molecular formula C17H28FNS and a molecular weight of 297.48 g/mol. Its IUPAC name is (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine
PubChem CID143683757
Molecular FormulaC17H28FNS
Molecular Weight297.48 g/mol
Exact Mass297.19
IUPAC Name(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine
SMILESC=C(NCC1=CS(C)(F)CC(C(C)(C)C)=C1)/C(C)=C/C
InChIInChI=1S/C17H28FNS/c1-8-13(2)14(3)19-10-15-9-16(17(4,5)6)12-20(7,18)11-15/h8-9,11,19H,3,10,12H2,1-2,4-7H3/b13-8+
InChIKeyLCAZSTMQWNMXSH-MDWZMJQESA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

6-(1,1-Difluoroethyl)-3-(methylsulfanylmethyl)-1,2-dihydropyridine
CID 122429864
(4Z)-N-(2,3-dihydrothiophen-4-ylmethyl)-6,7-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
CID 155001808

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine?
The IUPAC name of (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine (CID 143683757) is (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine?
The canonical SMILES for (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine is C=C(NCC1=CS(C)(F)CC(C(C)(C)C)=C1)/C(C)=C/C.
What is the InChIKey of (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine?
The InChIKey is LCAZSTMQWNMXSH-MDWZMJQESA-N. The full InChI is InChI=1S/C17H28FNS/c1-8-13(2)14(3)19-10-15-9-16(17(4,5)6)12-20(7,18)11-15/h8-9,11,19H,3,10,12H2,1-2,4-7H3/b13-8+.
What are the key properties of (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine?
(3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine has a molecular weight of 297.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(3-tert-butyl-1-fluoro-1-methyl-2H-thiopyran-5-yl)methyl]-3-methylpenta-1,3-dien-2-amine is sourced from PubChem (CID 143683757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).