N-propyl-1-(thian-4-yl)but-3-en-2-amine

C12H23NS — CID 105161135

IUPACN-propyl-1-(thian-4-yl)but-3-en-2-amine
SMILESC=CC(CC1CCSCC1)NCCC
InChIInChI=1S/C12H23NS/c1-3-7-13-12(4-2)10-11-5-8-14-9-6-11/h4,11-13H,2-3,5-10H2,1H3
InChIKeyLEIZIVOKPTUWOA-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.07
Rot. Bonds6

About N-propyl-1-(thian-4-yl)but-3-en-2-amine

N-propyl-1-(thian-4-yl)but-3-en-2-amine (PubChem CID 105161135) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is N-propyl-1-(thian-4-yl)but-3-en-2-amine.

Molecular Properties

Compound NameN-propyl-1-(thian-4-yl)but-3-en-2-amine
PubChem CID105161135
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC NameN-propyl-1-(thian-4-yl)but-3-en-2-amine
SMILESC=CC(CC1CCSCC1)NCCC
InChIInChI=1S/C12H23NS/c1-3-7-13-12(4-2)10-11-5-8-14-9-6-11/h4,11-13H,2-3,5-10H2,1H3
InChIKeyLEIZIVOKPTUWOA-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-ethyl-2-methyl-2-propyl-3H-thiophen-3-amine
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(6S)-2,3,4-trimethyl-5-methylidene-6-(2-methylsulfanylethyl)piperidine
CID 68187026
4-(2,3-Dihydrothiophen-2-yl)piperidine
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4-Ethenyl-1-thia-8-azaspiro[4.5]decane
CID 156308721
3-[2-[4-(3-Methylbut-1-en-2-yl)piperidin-1-yl]ethylsulfanyl]but-3-en-2-amine
CID 169885462
2-(3,4-dihydro-2H-thiopyran-3-yl)-1,2,3,6-tetrahydropyridine
CID 173715331
(5R)-4-(1-iodobuta-2,3-dienyl)-2,5,6-trimethyl-1,3-thiazinane
CID 174028334
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Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(thian-4-yl)but-3-en-2-amine?
The IUPAC name of N-propyl-1-(thian-4-yl)but-3-en-2-amine (CID 105161135) is N-propyl-1-(thian-4-yl)but-3-en-2-amine.
What is the SMILES notation for N-propyl-1-(thian-4-yl)but-3-en-2-amine?
The canonical SMILES for N-propyl-1-(thian-4-yl)but-3-en-2-amine is C=CC(CC1CCSCC1)NCCC.
What is the InChIKey of N-propyl-1-(thian-4-yl)but-3-en-2-amine?
The InChIKey is LEIZIVOKPTUWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-7-13-12(4-2)10-11-5-8-14-9-6-11/h4,11-13H,2-3,5-10H2,1H3.
What are the key properties of N-propyl-1-(thian-4-yl)but-3-en-2-amine?
N-propyl-1-(thian-4-yl)but-3-en-2-amine has a molecular weight of 213.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(thian-4-yl)but-3-en-2-amine is sourced from PubChem (CID 105161135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).