methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate

C10H16N2OS2 — CID 56697865

IUPACmethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate
SMILESCSC(=S)NNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C10H16N2OS2/c1-10(2)5-7(4-8(13)6-10)11-12-9(14)15-3/h4,11H,5-6H2,1-3H3,(H,12,14)
InChIKeyYBAHQHHYKOIJBC-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.00
Rot. Bonds2

About methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate

methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate (PubChem CID 56697865) has the molecular formula C10H16N2OS2 and a molecular weight of 244.38 g/mol. Its IUPAC name is methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate
PubChem CID56697865
Molecular FormulaC10H16N2OS2
Molecular Weight244.38 g/mol
Exact Mass244.07
IUPAC Namemethyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate
SMILESCSC(=S)NNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C10H16N2OS2/c1-10(2)5-7(4-8(13)6-10)11-12-9(14)15-3/h4,11H,5-6H2,1-3H3,(H,12,14)
InChIKeyYBAHQHHYKOIJBC-UHFFFAOYSA-N
XLogP2.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate?
The IUPAC name of methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate (CID 56697865) is methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate.
What is the SMILES notation for methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate?
The canonical SMILES for methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate is CSC(=S)NNC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate?
The InChIKey is YBAHQHHYKOIJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS2/c1-10(2)5-7(4-8(13)6-10)11-12-9(14)15-3/h4,11H,5-6H2,1-3H3,(H,12,14).
What are the key properties of methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate?
methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate has a molecular weight of 244.38 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamodithioate is sourced from PubChem (CID 56697865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).