5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H25N3O2S — CID 8023642

IUPAC5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/C2CCCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C16H25N3O2S/c1-3-18-14(20)13(15(21)19(4-2)16(18)22)11-17-12-9-7-5-6-8-10-12/h11-13H,3-10H2,1-2H3/b17-11+
InChIKeyKCSBCAUGEZMJKV-GZTJUZNOSA-N
MW323.46 g/mol
LogP2.39
Rot. Bonds4

About 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 8023642) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID8023642
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(/C=N/C2CCCCCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C16H25N3O2S/c1-3-18-14(20)13(15(21)19(4-2)16(18)22)11-17-12-9-7-5-6-8-10-12/h11-13H,3-10H2,1-2H3/b17-11+
InChIKeyKCSBCAUGEZMJKV-GZTJUZNOSA-N
XLogP2.39
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.39
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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Related Compounds

1-Cyclohexyl-5-(2-methylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7012094
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5R)-5-(cycloheptyliminomethyl)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056133
(5R)-5-(cyclohexyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7430403
1-Cyclopropyl-5-(hexyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461678
5-(Cyclohexylmethyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7596439
5-(N-cycloheptyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8003220
5-(N-cycloheptyl-C-ethylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 8006624

Frequently Asked Questions

What is the IUPAC name of 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 8023642) is 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(/C=N/C2CCCCCC2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KCSBCAUGEZMJKV-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-18-14(20)13(15(21)19(4-2)16(18)22)11-17-12-9-7-5-6-8-10-12/h11-13H,3-10H2,1-2H3/b17-11+.
What are the key properties of 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 323.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cycloheptyliminomethyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 8023642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).