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

C18H29N3O2S — CID 8006624

IUPAC5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC/C(=N\C1CCCCCC1)C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C18H29N3O2S/c1-4-14(19-13-11-9-7-8-10-12-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,15H,4-12H2,1-3H3/b19-14+
InChIKeyPFDNNMSFWNEDNM-XMHGGMMESA-N
MW351.52 g/mol
LogP3.17
Rot. Bonds5

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

5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8006624) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8006624
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC/C(=N\C1CCCCCC1)C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C18H29N3O2S/c1-4-14(19-13-11-9-7-8-10-12-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,15H,4-12H2,1-3H3/b19-14+
InChIKeyPFDNNMSFWNEDNM-XMHGGMMESA-N
XLogP3.17
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.17
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'}

Analyze 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[N-(cyclohexylmethyl)-C-ethylcarbonimidoyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003155
5-[N-(cyclohexylmethyl)-C-methylcarbonimidoyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003219
5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003220
5-(Cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8023642
5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 9112255

Frequently Asked Questions

What is the IUPAC name of 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8006624) is 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC/C(=N\C1CCCCCC1)C1C(=O)N(CC)C(=S)N(CC)C1=O.
What is the InChIKey of 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PFDNNMSFWNEDNM-XMHGGMMESA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-14(19-13-11-9-7-8-10-12-13)15-16(22)20(5-2)18(24)21(6-3)17(15)23/h13,15H,4-12H2,1-3H3/b19-14+.
What are the key properties of 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 351.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8006624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).