(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine

C12H17FN2S — CID 146355800

IUPAC(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine
SMILESCC(C)c1ncccc1SC/C(F)=C/CN
InChIInChI=1S/C12H17FN2S/c1-9(2)12-11(4-3-7-15-12)16-8-10(13)5-6-14/h3-5,7,9H,6,8,14H2,1-2H3/b10-5-
InChIKeyIGEOCGVECXNGBK-YHYXMXQVSA-N
MW240.35 g/mol
LogP3.11
Rot. Bonds5

About (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine

(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine (PubChem CID 146355800) has the molecular formula C12H17FN2S and a molecular weight of 240.35 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine
PubChem CID146355800
Molecular FormulaC12H17FN2S
Molecular Weight240.35 g/mol
Exact Mass240.11
IUPAC Name(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine
SMILESCC(C)c1ncccc1SC/C(F)=C/CN
InChIInChI=1S/C12H17FN2S/c1-9(2)12-11(4-3-7-15-12)16-8-10(13)5-6-14/h3-5,7,9H,6,8,14H2,1-2H3/b10-5-
InChIKeyIGEOCGVECXNGBK-YHYXMXQVSA-N
XLogP3.11
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine (CID 146355800) is (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine is CC(C)c1ncccc1SC/C(F)=C/CN.
What is the InChIKey of (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine?
The InChIKey is IGEOCGVECXNGBK-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H17FN2S/c1-9(2)12-11(4-3-7-15-12)16-8-10(13)5-6-14/h3-5,7,9H,6,8,14H2,1-2H3/b10-5-.
What are the key properties of (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine?
(Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine has a molecular weight of 240.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[(2-propan-2-yl-3-pyridinyl)sulfanyl]but-2-en-1-amine is sourced from PubChem (CID 146355800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).