N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide

C13H25NOS — CID 107031004

IUPACN-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCC(C)C(C)C1
InChIInChI=1S/C13H25NOS/c1-8(2)12(16)13(15)14-11-6-5-9(3)10(4)7-11/h8-12,16H,5-7H2,1-4H3,(H,14,15)
InChIKeyLIYDRJCBMMQTHD-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.88
Rot. Bonds3

About N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide

N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107031004) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107031004
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCC(C)C(C)C1
InChIInChI=1S/C13H25NOS/c1-8(2)12(16)13(15)14-11-6-5-9(3)10(4)7-11/h8-12,16H,5-7H2,1-4H3,(H,14,15)
InChIKeyLIYDRJCBMMQTHD-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.88
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

(2R)-2-amino-N-(3,4-dimethylcyclohexyl)propanamide
CID 78999327
3-methyl-N-(3-methylcyclobutyl)-2-sulfanylbutanamide
CID 107035168
3-methyl-N-(2-methylcycloheptyl)-2-sulfanylbutanamide
CID 107031478
(2R)-2-amino-N-[(1S,3S,4S)-3-hydroxy-4-methylcyclohexyl]-3-methylbutanamide
CID 58369423
(2S)-2-amino-N-(3,4-dimethylcyclohexyl)hexanamide
CID 107145708
2-amino-N-[(3S)-3,4-dimethylcyclopentyl]-3-methylbutanamide
CID 142811143
3-methyl-2-sulfanyl-N-(thian-3-yl)butanamide
CID 107035774
2-chloro-N-[(3,4-dimethylcyclohexyl)carbamoyl]acetamide
CID 64742950
3-methyl-2-sulfanyl-N-(3,3,5,5-tetramethylcyclohexyl)butanamide
CID 107034259
(2S)-N-cyclopropyl-2-sulfanylpropanamide
CID 87518275
N-(3,4-dimethylcyclohexyl)-2-sulfanylbenzamide
CID 107031002
N-carbamoyl-2-[(3,4-dimethylcyclohexyl)amino]propanamide
CID 64743252

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide (CID 107031004) is N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NC1CCC(C)C(C)C1.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is LIYDRJCBMMQTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-8(2)12(16)13(15)14-11-6-5-9(3)10(4)7-11/h8-12,16H,5-7H2,1-4H3,(H,14,15).
What are the key properties of N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide?
N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 243.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107031004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).