N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride

C12H25ClN2OS — CID 115592277

IUPACN,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride
SMILESCC(C)C(NC1CCSCC1)C(=O)N(C)C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-9(2)11(12(15)14(3)4)13-10-5-7-16-8-6-10;/h9-11,13H,5-8H2,1-4H3;1H
InChIKeyGEHLJLHZKSTEGI-UHFFFAOYSA-N
MW280.87 g/mol
LogP2.01
Rot. Bonds4

About N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride

N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride (PubChem CID 115592277) has the molecular formula C12H25ClN2OS and a molecular weight of 280.87 g/mol. Its IUPAC name is N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride
PubChem CID115592277
Molecular FormulaC12H25ClN2OS
Molecular Weight280.87 g/mol
Exact Mass280.14
IUPAC NameN,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride
SMILESCC(C)C(NC1CCSCC1)C(=O)N(C)C.Cl
InChIInChI=1S/C12H24N2OS.ClH/c1-9(2)11(12(15)14(3)4)13-10-5-7-16-8-6-10;/h9-11,13H,5-8H2,1-4H3;1H
InChIKeyGEHLJLHZKSTEGI-UHFFFAOYSA-N
XLogP2.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.87
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride?
The IUPAC name of N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride (CID 115592277) is N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride.
What is the SMILES notation for N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride?
The canonical SMILES for N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride is CC(C)C(NC1CCSCC1)C(=O)N(C)C.Cl.
What is the InChIKey of N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride?
The InChIKey is GEHLJLHZKSTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS.ClH/c1-9(2)11(12(15)14(3)4)13-10-5-7-16-8-6-10;/h9-11,13H,5-8H2,1-4H3;1H.
What are the key properties of N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride?
N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride has a molecular weight of 280.87 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-2-(thian-4-ylamino)butanamide;hydrochloride is sourced from PubChem (CID 115592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).