N-hex-5-yn-3-ylthian-4-amine

C11H19NS — CID 115723527

IUPACN-hex-5-yn-3-ylthian-4-amine
SMILESC#CCC(CC)NC1CCSCC1
InChIInChI=1S/C11H19NS/c1-3-5-10(4-2)12-11-6-8-13-9-7-11/h1,10-12H,4-9H2,2H3
InChIKeyDTZKXHNNGNWSIH-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.27
Rot. Bonds4

About N-hex-5-yn-3-ylthian-4-amine

N-hex-5-yn-3-ylthian-4-amine (PubChem CID 115723527) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is N-hex-5-yn-3-ylthian-4-amine.

Molecular Properties

Compound NameN-hex-5-yn-3-ylthian-4-amine
PubChem CID115723527
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC NameN-hex-5-yn-3-ylthian-4-amine
SMILESC#CCC(CC)NC1CCSCC1
InChIInChI=1S/C11H19NS/c1-3-5-10(4-2)12-11-6-8-13-9-7-11/h1,10-12H,4-9H2,2H3
InChIKeyDTZKXHNNGNWSIH-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(thian-4-ylamino)pentanenitrile
CID 62646226
N-pent-4-yn-2-ylthian-4-amine
CID 115725201
N-(1-methylsulfanylbutan-2-yl)thian-4-amine
CID 115901705
N-(5-methylheptan-3-yl)thian-4-amine
CID 115889280
N-hex-5-yn-3-yl-4-phenylcyclohexan-1-amine
CID 115723560
N-hex-5-yn-3-yl-1-phenylpiperidin-4-amine
CID 103786007
N-pent-1-yn-3-ylthiolan-3-amine
CID 103062821
N-hex-5-yn-3-yl-3-[(2-methylpropan-2-yl)oxy]cyclobutan-1-amine
CID 115972368
(2S)-2-[[(3R)-thiolan-3-yl]amino]butan-1-ol
CID 28723252
N-(1-methylsulfanylbutan-2-yl)thiolan-3-amine
CID 115901781
N-butan-2-ylthiepan-4-amine
CID 164646547
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125

Frequently Asked Questions

What is the IUPAC name of N-hex-5-yn-3-ylthian-4-amine?
The IUPAC name of N-hex-5-yn-3-ylthian-4-amine (CID 115723527) is N-hex-5-yn-3-ylthian-4-amine.
What is the SMILES notation for N-hex-5-yn-3-ylthian-4-amine?
The canonical SMILES for N-hex-5-yn-3-ylthian-4-amine is C#CCC(CC)NC1CCSCC1.
What is the InChIKey of N-hex-5-yn-3-ylthian-4-amine?
The InChIKey is DTZKXHNNGNWSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-3-5-10(4-2)12-11-6-8-13-9-7-11/h1,10-12H,4-9H2,2H3.
What are the key properties of N-hex-5-yn-3-ylthian-4-amine?
N-hex-5-yn-3-ylthian-4-amine has a molecular weight of 197.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-yn-3-ylthian-4-amine is sourced from PubChem (CID 115723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).