ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine

C13H23N3S — CID 142463444

IUPACethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine
SMILESC=CN(C)Cc1csc(N2CCCC2)n1.CC
InChIInChI=1S/C11H17N3S.C2H6/c1-3-13(2)8-10-9-15-11(12-10)14-6-4-5-7-14;1-2/h3,9H,1,4-8H2,2H3;1-2H3
InChIKeyXLHBWOPHGMSKIG-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.34
Rot. Bonds4

About ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine

ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine (PubChem CID 142463444) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine.

Molecular Properties

Compound Nameethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine
PubChem CID142463444
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Nameethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine
SMILESC=CN(C)Cc1csc(N2CCCC2)n1.CC
InChIInChI=1S/C11H17N3S.C2H6/c1-3-13(2)8-10-9-15-11(12-10)14-6-4-5-7-14;1-2/h3,9H,1,4-8H2,2H3;1-2H3
InChIKeyXLHBWOPHGMSKIG-UHFFFAOYSA-N
XLogP3.34
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine?
The IUPAC name of ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine (CID 142463444) is ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine.
What is the SMILES notation for ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine?
The canonical SMILES for ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine is C=CN(C)Cc1csc(N2CCCC2)n1.CC.
What is the InChIKey of ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine?
The InChIKey is XLHBWOPHGMSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S.C2H6/c1-3-13(2)8-10-9-15-11(12-10)14-6-4-5-7-14;1-2/h3,9H,1,4-8H2,2H3;1-2H3.
What are the key properties of ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine?
ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine has a molecular weight of 253.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]ethenamine is sourced from PubChem (CID 142463444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).