N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide

C16H24N2OS — CID 79959123

IUPACN-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
SMILESCC1(C)CSCC(NCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C16H24N2OS/c1-16(2)8-14(11-20-12-16)17-10-15(19)18-9-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,18,19)
InChIKeyQLCOANZOHDOPTO-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.42
Rot. Bonds5

About N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide

N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide (PubChem CID 79959123) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
PubChem CID79959123
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide
SMILESCC1(C)CSCC(NCC(=O)NCc2ccccc2)C1
InChIInChI=1S/C16H24N2OS/c1-16(2)8-14(11-20-12-16)17-10-15(19)18-9-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,18,19)
InChIKeyQLCOANZOHDOPTO-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(cyclopentylamino)acetamide
CID 43084459
4-[[(5,5-dimethylthian-3-yl)amino]methyl]-N-methylbenzamide
CID 79955054
N-benzyl-2-[(4-hydroxycyclohexyl)amino]acetamide
CID 103601287
N-[(3-fluorophenyl)methyl]-5,5-dimethylthian-3-amine
CID 79955611
2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
CID 79955614
5,5-dimethyl-N-(pyridin-3-ylmethyl)thian-3-amine
CID 79955058
N-benzyl-2-[(2,2-dimethylcyclopentyl)amino]acetamide
CID 79859713
N-benzyl-2-[(1,5-dimethylpyrrolidin-3-yl)amino]acetamide
CID 81333096
N-benzyl-2-[(2,6-dimethylcyclohexyl)amino]acetamide
CID 60972200
N-benzyl-2-[(2-tert-butylcyclohexyl)amino]acetamide
CID 55868668
4-[[2-(benzylamino)-2-oxoethyl]amino]piperidine-1-carboxamide
CID 60972447
N-benzyl-2-[(1-ethylazepan-4-yl)amino]acetamide
CID 65073911

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide?
The IUPAC name of N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide (CID 79959123) is N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide.
What is the SMILES notation for N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide?
The canonical SMILES for N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide is CC1(C)CSCC(NCC(=O)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide?
The InChIKey is QLCOANZOHDOPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-16(2)8-14(11-20-12-16)17-10-15(19)18-9-13-6-4-3-5-7-13/h3-7,14,17H,8-12H2,1-2H3,(H,18,19).
What are the key properties of N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide?
N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide has a molecular weight of 292.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,5-dimethylthian-3-yl)amino]acetamide is sourced from PubChem (CID 79959123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).