N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide

C21H26N2OS — CID 2771455

IUPACN-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=S)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H26N2OS/c1-16(2)20(21(25)22-14-18-10-6-4-7-11-18)23(17(3)24)15-19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,25)
InChIKeyVCQJIXTUWGVQMO-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.18
Rot. Bonds7

About N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide

N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide (PubChem CID 2771455) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
PubChem CID2771455
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=S)NCc1ccccc1)C(C)C
InChIInChI=1S/C21H26N2OS/c1-16(2)20(21(25)22-14-18-10-6-4-7-11-18)23(17(3)24)15-19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,25)
InChIKeyVCQJIXTUWGVQMO-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
CID 139263929
ethyl 2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]amino]acetate
CID 10131750
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
2-[[2-[acetyl(benzyl)amino]-3-methylbutanoyl]-acetyloxyamino]acetic acid
CID 87516611
2-[acetyl(propan-2-yl)amino]-N-benzylacetamide
CID 113158122
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624
2-[acetyl(benzyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214013
N-benzyl-N-[methoxy(phenyl)methyl]acetamide
CID 102127516
2-[acetyl(methyl)amino]-N-benzylpropanamide
CID 10037012

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The IUPAC name of N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide (CID 2771455) is N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide is CC(=O)N(Cc1ccccc1)C(C(=S)NCc1ccccc1)C(C)C.
What is the InChIKey of N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The InChIKey is VCQJIXTUWGVQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16(2)20(21(25)22-14-18-10-6-4-7-11-18)23(17(3)24)15-19-12-8-5-9-13-19/h4-13,16,20H,14-15H2,1-3H3,(H,22,25).
What are the key properties of N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide has a molecular weight of 354.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide is sourced from PubChem (CID 2771455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).