N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine

C13H23NS — CID 43394905

IUPACN-[2-(cyclohexen-1-yl)ethyl]thian-4-amine
SMILESC1=C(CCNC2CCSCC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-4-12(5-3-1)6-9-14-13-7-10-15-11-8-13/h4,13-14H,1-3,5-11H2
InChIKeyUIBPVTDEEIHESV-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine

N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine (PubChem CID 43394905) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]thian-4-amine
PubChem CID43394905
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]thian-4-amine
SMILESC1=C(CCNC2CCSCC2)CCCC1
InChIInChI=1S/C13H23NS/c1-2-4-12(5-3-1)6-9-14-13-7-10-15-11-8-13/h4,13-14H,1-3,5-11H2
InChIKeyUIBPVTDEEIHESV-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.36
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

9-Thiabicyclo[3.3.1]non-6-en-2-amine, N-methyl-, endo-
CID 550870
6-Ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
CID 89272406
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
6-(Cyclohexen-1-ylsulfanylmethyl)piperidine-2-carbothialdehyde
CID 124009240
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
CID 145587805
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584
(2R)-N-(cyclohexen-1-ylmethyl)-1-ethylsulfanylpropan-2-amine
CID 163672391
(Z)-N-methyl-5-methylidene-6-methylsulfanylnon-2-en-4-amine
CID 166941662
ethane;N-methyl-4-methylsulfanyl-3-prop-1-en-2-ylcyclohex-3-en-1-amine
CID 177018608
(1R,2R,5R)-N-methyl-9-thiabicyclo[3.3.1]non-6-en-2-amine
CID 12319832
(3R)-N-[2-(cyclohexen-1-yl)ethyl]thiolan-3-amine
CID 28620749

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine (CID 43394905) is N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine is C1=C(CCNC2CCSCC2)CCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine?
The InChIKey is UIBPVTDEEIHESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-2-4-12(5-3-1)6-9-14-13-7-10-15-11-8-13/h4,13-14H,1-3,5-11H2.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine?
N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine has a molecular weight of 225.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]thian-4-amine is sourced from PubChem (CID 43394905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).