N-(4-methylhexan-2-yl)-2-sulfanylbenzamide

C14H21NOS — CID 107031346

IUPACN-(4-methylhexan-2-yl)-2-sulfanylbenzamide
SMILESCCC(C)CC(C)NC(=O)c1ccccc1S
InChIInChI=1S/C14H21NOS/c1-4-10(2)9-11(3)15-14(16)12-7-5-6-8-13(12)17/h5-8,10-11,17H,4,9H2,1-3H3,(H,15,16)
InChIKeyPSQLERCZJMOCDA-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.53
Rot. Bonds5

About N-(4-methylhexan-2-yl)-2-sulfanylbenzamide

N-(4-methylhexan-2-yl)-2-sulfanylbenzamide (PubChem CID 107031346) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-(4-methylhexan-2-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methylhexan-2-yl)-2-sulfanylbenzamide
PubChem CID107031346
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-(4-methylhexan-2-yl)-2-sulfanylbenzamide
SMILESCCC(C)CC(C)NC(=O)c1ccccc1S
InChIInChI=1S/C14H21NOS/c1-4-10(2)9-11(3)15-14(16)12-7-5-6-8-13(12)17/h5-8,10-11,17H,4,9H2,1-3H3,(H,15,16)
InChIKeyPSQLERCZJMOCDA-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.53
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

2-amino-4-bromo-N-(4-methylhexan-2-yl)benzamide
CID 79721645
N-(4-hydroxy-3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107035471
2,6-dichloro-N-(4-methylhexan-2-yl)pyridine-3-carboxamide
CID 113246368
N-(1-phenylethyl)-2-sulfanylbenzamide
CID 113218601
4-fluoro-2-iodo-N-(4-methylhexan-2-yl)benzamide
CID 103708356
2-(4-methylpentan-2-ylcarbamoyl)benzoic acid
CID 43529160
N-butan-2-yl-2-iodobenzamide
CID 3344108
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900
1-N,2-N-bis[(2R)-1-hydroxypropan-2-yl]benzene-1,2-dicarboxamide
CID 786729
4-(ethylamino)-N-(4-methylhexan-2-yl)pyridine-3-carboxamide
CID 81245539
2-fluoro-N-(4-methylpentan-2-yl)benzamide
CID 3729415
N-(1-cyclohexylpropyl)-2-sulfanylbenzamide
CID 107028366

Frequently Asked Questions

What is the IUPAC name of N-(4-methylhexan-2-yl)-2-sulfanylbenzamide?
The IUPAC name of N-(4-methylhexan-2-yl)-2-sulfanylbenzamide (CID 107031346) is N-(4-methylhexan-2-yl)-2-sulfanylbenzamide.
What is the SMILES notation for N-(4-methylhexan-2-yl)-2-sulfanylbenzamide?
The canonical SMILES for N-(4-methylhexan-2-yl)-2-sulfanylbenzamide is CCC(C)CC(C)NC(=O)c1ccccc1S.
What is the InChIKey of N-(4-methylhexan-2-yl)-2-sulfanylbenzamide?
The InChIKey is PSQLERCZJMOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-10(2)9-11(3)15-14(16)12-7-5-6-8-13(12)17/h5-8,10-11,17H,4,9H2,1-3H3,(H,15,16).
What are the key properties of N-(4-methylhexan-2-yl)-2-sulfanylbenzamide?
N-(4-methylhexan-2-yl)-2-sulfanylbenzamide has a molecular weight of 251.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylhexan-2-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107031346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).