(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine

C14H28N2S — CID 170361702

IUPAC(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine
SMILESCNC1C/C=C/C(C)CSC(CC(C)N)CC1
InChIInChI=1S/C14H28N2S/c1-11-5-4-6-13(16-3)7-8-14(17-10-11)9-12(2)15/h4-5,11-14,16H,6-10,15H2,1-3H3/b5-4+
InChIKeyUISKHRQMTAFXDL-SNAWJCMRSA-N
MW256.46 g/mol
LogP2.79
Rot. Bonds3

About (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine

(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine (PubChem CID 170361702) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine.

Molecular Properties

Compound Name(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine
PubChem CID170361702
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine
SMILESCNC1C/C=C/C(C)CSC(CC(C)N)CC1
InChIInChI=1S/C14H28N2S/c1-11-5-4-6-13(16-3)7-8-14(17-10-11)9-12(2)15/h4-5,11-14,16H,6-10,15H2,1-3H3/b5-4+
InChIKeyUISKHRQMTAFXDL-SNAWJCMRSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine?
The IUPAC name of (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine (CID 170361702) is (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine.
What is the SMILES notation for (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine?
The canonical SMILES for (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine is CNC1C/C=C/C(C)CSC(CC(C)N)CC1.
What is the InChIKey of (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine?
The InChIKey is UISKHRQMTAFXDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H28N2S/c1-11-5-4-6-13(16-3)7-8-14(17-10-11)9-12(2)15/h4-5,11-14,16H,6-10,15H2,1-3H3/b5-4+.
What are the key properties of (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine?
(7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine has a molecular weight of 256.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-2-(2-aminopropyl)-N,9-dimethyl-3,4,5,6,9,10-hexahydro-2H-thiecin-5-amine is sourced from PubChem (CID 170361702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).