N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide

C19H28N4O2S — CID 4595194

IUPACN-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide
SMILESCC(C)=CC(=O)CC(=NNC(N)=S)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O2S/c1-11(2)3-15(24)7-16(22-23-18(20)26)17(25)21-19-8-12-4-13(9-19)6-14(5-12)10-19/h3,12-14H,4-10H2,1-2H3,(H,21,25)(H3,20,23,26)
InChIKeyLQCDGRVATPVYKH-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.19
Rot. Bonds6

About N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide

N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide (PubChem CID 4595194) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide
PubChem CID4595194
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide
SMILESCC(C)=CC(=O)CC(=NNC(N)=S)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H28N4O2S/c1-11(2)3-15(24)7-16(22-23-18(20)26)17(25)21-19-8-12-4-13(9-19)6-14(5-12)10-19/h3,12-14H,4-10H2,1-2H3,(H,21,25)(H3,20,23,26)
InChIKeyLQCDGRVATPVYKH-UHFFFAOYSA-N
XLogP2.19
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide?
The IUPAC name of N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide (CID 4595194) is N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide.
What is the SMILES notation for N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide?
The canonical SMILES for N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide is CC(C)=CC(=O)CC(=NNC(N)=S)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide?
The InChIKey is LQCDGRVATPVYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-11(2)3-15(24)7-16(22-23-18(20)26)17(25)21-19-8-12-4-13(9-19)6-14(5-12)10-19/h3,12-14H,4-10H2,1-2H3,(H,21,25)(H3,20,23,26).
What are the key properties of N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide?
N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide has a molecular weight of 376.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(carbamothioylhydrazinylidene)-6-methyl-4-oxohept-5-enamide is sourced from PubChem (CID 4595194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).