N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide

C13H20N2O2S — CID 156809670

IUPACN-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide
SMILESCCC(C)NC(=O)c1ccc(CS)cc1.NC=O
InChIInChI=1S/C12H17NOS.CH3NO/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11;2-1-3/h4-7,9,15H,3,8H2,1-2H3,(H,13,14);1H,(H2,2,3)
InChIKeyWKWFEDVBYQFPMD-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.75
Rot. Bonds4

About N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide

N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide (PubChem CID 156809670) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide
PubChem CID156809670
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide
SMILESCCC(C)NC(=O)c1ccc(CS)cc1.NC=O
InChIInChI=1S/C12H17NOS.CH3NO/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11;2-1-3/h4-7,9,15H,3,8H2,1-2H3,(H,13,14);1H,(H2,2,3)
InChIKeyWKWFEDVBYQFPMD-UHFFFAOYSA-N
XLogP1.75
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-amino-N-butan-2-ylbenzamide
CID 3503917
N-butan-2-yl-4-(propan-2-yloxymethyl)benzamide
CID 60645984
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
4-[[(4-bromobenzoyl)amino]methyl]-N-butan-2-ylbenzamide
CID 4278402
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005
N-[(2R)-butan-2-yl]-4-ethoxybenzamide
CID 721844
N-[(2R)-butan-2-yl]-4-(phenylcarbamoylamino)benzamide
CID 42427532
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N-butan-2-yl-4-[(E)-4,4-dimethylpent-2-en-2-yl]benzamide
CID 71046019
N-butan-2-yl-4-(propylamino)benzamide
CID 62171300

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide?
The IUPAC name of N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide (CID 156809670) is N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide.
What is the SMILES notation for N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide?
The canonical SMILES for N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide is CCC(C)NC(=O)c1ccc(CS)cc1.NC=O.
What is the InChIKey of N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide?
The InChIKey is WKWFEDVBYQFPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS.CH3NO/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11;2-1-3/h4-7,9,15H,3,8H2,1-2H3,(H,13,14);1H,(H2,2,3).
What are the key properties of N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide?
N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide has a molecular weight of 268.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide is sourced from PubChem (CID 156809670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).