5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H27N3O2S — CID 8003220

IUPAC5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C(C)=N/C2CCCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H27N3O2S/c1-4-19-15(21)14(16(22)20(5-2)17(19)23)12(3)18-13-10-8-6-7-9-11-13/h13-14H,4-11H2,1-3H3/b18-12+
InChIKeyJKERZERHYMRTKJ-LDADJPATSA-N
MW337.49 g/mol
LogP2.78
Rot. Bonds4

About 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8003220) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8003220
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C(C)=N/C2CCCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C17H27N3O2S/c1-4-19-15(21)14(16(22)20(5-2)17(19)23)12(3)18-13-10-8-6-7-9-11-13/h13-14H,4-11H2,1-3H3/b18-12+
InChIKeyJKERZERHYMRTKJ-LDADJPATSA-N
XLogP2.78
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8003220) is 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(/C(C)=N/C2CCCCCC2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JKERZERHYMRTKJ-LDADJPATSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-19-15(21)14(16(22)20(5-2)17(19)23)12(3)18-13-10-8-6-7-9-11-13/h13-14H,4-11H2,1-3H3/b18-12+.
What are the key properties of 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 337.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8003220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).