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

C12H17NOS — CID 156809671

IUPACN-butan-2-yl-4-(sulfanylmethyl)benzamide
SMILESCCC(C)NC(=O)c1ccc(CS)cc1
InChIInChI=1S/C12H17NOS/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11/h4-7,9,15H,3,8H2,1-2H3,(H,13,14)
InChIKeyCBDCFTPTHNXRKB-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.64
Rot. Bonds4

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

N-butan-2-yl-4-(sulfanylmethyl)benzamide (PubChem CID 156809671) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-butan-2-yl-4-(sulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-(sulfanylmethyl)benzamide
PubChem CID156809671
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-butan-2-yl-4-(sulfanylmethyl)benzamide
SMILESCCC(C)NC(=O)c1ccc(CS)cc1
InChIInChI=1S/C12H17NOS/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11/h4-7,9,15H,3,8H2,1-2H3,(H,13,14)
InChIKeyCBDCFTPTHNXRKB-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-(sulfanylmethyl)benzamide;formamide
CID 156809670
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
N-butan-2-yl-4-(propan-2-yloxymethyl)benzamide
CID 60645984
4-amino-N-butan-2-ylbenzamide
CID 3503917
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-butan-2-yl-4-(propylamino)benzamide
CID 62171300
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
1-N-butan-2-yl-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109044096

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-(sulfanylmethyl)benzamide?
The IUPAC name of N-butan-2-yl-4-(sulfanylmethyl)benzamide (CID 156809671) is N-butan-2-yl-4-(sulfanylmethyl)benzamide.
What is the SMILES notation for N-butan-2-yl-4-(sulfanylmethyl)benzamide?
The canonical SMILES for N-butan-2-yl-4-(sulfanylmethyl)benzamide is CCC(C)NC(=O)c1ccc(CS)cc1.
What is the InChIKey of N-butan-2-yl-4-(sulfanylmethyl)benzamide?
The InChIKey is CBDCFTPTHNXRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-9(2)13-12(14)11-6-4-10(8-15)5-7-11/h4-7,9,15H,3,8H2,1-2H3,(H,13,14).
What are the key properties of N-butan-2-yl-4-(sulfanylmethyl)benzamide?
N-butan-2-yl-4-(sulfanylmethyl)benzamide has a molecular weight of 223.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(sulfanylmethyl)benzamide is sourced from PubChem (CID 156809671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).