N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide

C12H24N2O3S — CID 155598750

IUPACN-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide
SMILESCC1(CNC=O)CCC(O)CC1.NC(=O)CCS
InChIInChI=1S/C9H17NO2.C3H7NOS/c1-9(6-10-7-11)4-2-8(12)3-5-9;4-3(5)1-2-6/h7-8,12H,2-6H2,1H3,(H,10,11);6H,1-2H2,(H2,4,5)
InChIKeyXQLYFEYRNAFGAI-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.47
Rot. Bonds5

About N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide

N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide (PubChem CID 155598750) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide
PubChem CID155598750
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide
SMILESCC1(CNC=O)CCC(O)CC1.NC(=O)CCS
InChIInChI=1S/C9H17NO2.C3H7NOS/c1-9(6-10-7-11)4-2-8(12)3-5-9;4-3(5)1-2-6/h7-8,12H,2-6H2,1H3,(H,10,11);6H,1-2H2,(H2,4,5)
InChIKeyXQLYFEYRNAFGAI-UHFFFAOYSA-N
XLogP0.47
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide?
The IUPAC name of N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide (CID 155598750) is N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide.
What is the SMILES notation for N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide?
The canonical SMILES for N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide is CC1(CNC=O)CCC(O)CC1.NC(=O)CCS.
What is the InChIKey of N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide?
The InChIKey is XQLYFEYRNAFGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C3H7NOS/c1-9(6-10-7-11)4-2-8(12)3-5-9;4-3(5)1-2-6/h7-8,12H,2-6H2,1H3,(H,10,11);6H,1-2H2,(H2,4,5).
What are the key properties of N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide?
N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide has a molecular weight of 276.40 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide is sourced from PubChem (CID 155598750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).