N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine

C16H22N2S2 — CID 50960138

IUPACN-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCSC(C)CCN(Cc1ccccc1)Cc1nccs1
InChIInChI=1S/C16H22N2S2/c1-14(19-2)8-10-18(13-16-17-9-11-20-16)12-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3
InChIKeyRHKZOGUVADTDKG-UHFFFAOYSA-N
MW306.50 g/mol
LogP4.29
Rot. Bonds8

About N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine

N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine (PubChem CID 50960138) has the molecular formula C16H22N2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
PubChem CID50960138
Molecular FormulaC16H22N2S2
Molecular Weight306.50 g/mol
Exact Mass306.12
IUPAC NameN-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCSC(C)CCN(Cc1ccccc1)Cc1nccs1
InChIInChI=1S/C16H22N2S2/c1-14(19-2)8-10-18(13-16-17-9-11-20-16)12-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3
InChIKeyRHKZOGUVADTDKG-UHFFFAOYSA-N
XLogP4.29
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The IUPAC name of N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine (CID 50960138) is N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine.
What is the SMILES notation for N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The canonical SMILES for N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine is CSC(C)CCN(Cc1ccccc1)Cc1nccs1.
What is the InChIKey of N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The InChIKey is RHKZOGUVADTDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S2/c1-14(19-2)8-10-18(13-16-17-9-11-20-16)12-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3.
What are the key properties of N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine has a molecular weight of 306.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 50960138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).