N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane

C17H26N2O2S — CID 142541818

IUPACN-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane
SMILESCC.CN(SC1CCC(N)CC1)C(=O)c1ccccc1C=O
InChIInChI=1S/C15H20N2O2S.C2H6/c1-17(20-13-8-6-12(16)7-9-13)15(19)14-5-3-2-4-11(14)10-18;1-2/h2-5,10,12-13H,6-9,16H2,1H3;1-2H3
InChIKeyCFSIPXHBBOCMCJ-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.52
Rot. Bonds4

About N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane

N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane (PubChem CID 142541818) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane
PubChem CID142541818
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane
SMILESCC.CN(SC1CCC(N)CC1)C(=O)c1ccccc1C=O
InChIInChI=1S/C15H20N2O2S.C2H6/c1-17(20-13-8-6-12(16)7-9-13)15(19)14-5-3-2-4-11(14)10-18;1-2/h2-5,10,12-13H,6-9,16H2,1H3;1-2H3
InChIKeyCFSIPXHBBOCMCJ-UHFFFAOYSA-N
XLogP3.52
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane?
The IUPAC name of N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane (CID 142541818) is N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane.
What is the SMILES notation for N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane?
The canonical SMILES for N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane is CC.CN(SC1CCC(N)CC1)C(=O)c1ccccc1C=O.
What is the InChIKey of N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane?
The InChIKey is CFSIPXHBBOCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S.C2H6/c1-17(20-13-8-6-12(16)7-9-13)15(19)14-5-3-2-4-11(14)10-18;1-2/h2-5,10,12-13H,6-9,16H2,1H3;1-2H3.
What are the key properties of N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane?
N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane has a molecular weight of 322.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)sulfanyl-2-formyl-N-methylbenzamide;ethane is sourced from PubChem (CID 142541818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).