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

C14H23N3O2S — CID 9112255

IUPAC5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC/N=C(\C)C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C14H23N3O2S/c1-5-8-9-15-10(4)11-12(18)16(6-2)14(20)17(7-3)13(11)19/h11H,5-9H2,1-4H3/b15-10+
InChIKeyUFHWEGFKVIPUHR-XNTDXEJSSA-N
MW297.42 g/mol
LogP1.86
Rot. Bonds6

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

5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 9112255) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID9112255
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCC/N=C(\C)C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C14H23N3O2S/c1-5-8-9-15-10(4)11-12(18)16(6-2)14(20)17(7-3)13(11)19/h11H,5-9H2,1-4H3/b15-10+
InChIKeyUFHWEGFKVIPUHR-XNTDXEJSSA-N
XLogP1.86
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N,N'-dibutyl-5-acetyl-thiobarbituric acid
CID 23468216
5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7048848
5-(C,N-dimethylcarbonimidoyl)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7336458
5-[3-(Dimethylamino)propyliminomethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367049
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-(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-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 9112255) is 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCC/N=C(\C)C1C(=O)N(CC)C(=S)N(CC)C1=O.
What is the InChIKey of 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UFHWEGFKVIPUHR-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-5-8-9-15-10(4)11-12(18)16(6-2)14(20)17(7-3)13(11)19/h11H,5-9H2,1-4H3/b15-10+.
What are the key properties of 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 297.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-butyl-C-methylcarbonimidoyl)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 9112255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).