N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide

C12H20N2OS — CID 45051482

IUPACN-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(=S)NC1CCCCC1
InChIInChI=1S/C12H20N2OS/c1-9(2)8-11(15)14-12(16)13-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyBUMSQTGQEWSDSX-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.28
Rot. Bonds2

About N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide

N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide (PubChem CID 45051482) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide
PubChem CID45051482
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NC(=S)NC1CCCCC1
InChIInChI=1S/C12H20N2OS/c1-9(2)8-11(15)14-12(16)13-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyBUMSQTGQEWSDSX-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-3-methylbut-2-enamide
CID 51109528
(E)-N-cyclohexyl-3-methyl-4-oxopent-2-enamide
CID 10878394
3-methyl-N-[4-(methylamino)cyclohexyl]but-2-enamide
CID 79110593
(Z)-N,N'-dicyclohexylbut-2-enediamide
CID 139188308
N-(3-hydroxycyclohexyl)-3-methylbut-2-enamide
CID 130157948
(Z)-N-cyclopentyl-3-methoxybut-2-enamide
CID 70612177
N-(cyclohexylcarbamothioyl)octanamide
CID 4958923
3-methyl-N-piperidin-3-ylbut-2-enamide
CID 63321543
N-cyclodecylprop-2-enamide
CID 18400354
N-(3-fluorocyclopentyl)-3-methylbut-2-enamide
CID 126992672
N-cyclohexylethanethioamide;ethane
CID 142134846
N-(3-bicyclo[3.1.0]hexanyl)-3-methylbut-2-enamide
CID 131196449

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide?
The IUPAC name of N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide (CID 45051482) is N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide is CC(C)=CC(=O)NC(=S)NC1CCCCC1.
What is the InChIKey of N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide?
The InChIKey is BUMSQTGQEWSDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(2)8-11(15)14-12(16)13-10-6-4-3-5-7-10/h8,10H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide?
N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide has a molecular weight of 240.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamothioyl)-3-methylbut-2-enamide is sourced from PubChem (CID 45051482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).