1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide

C9H18N4S2 — CID 14069302

IUPAC1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide
SMILESCCNC(=S)N1CCCN(C(=S)NC)C1
InChIInChI=1S/C9H18N4S2/c1-3-11-9(15)13-6-4-5-12(7-13)8(14)10-2/h3-7H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyAROLZKXBBKMTSN-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.35
Rot. Bonds1

About 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide

1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide (PubChem CID 14069302) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide.

Molecular Properties

Compound Name1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide
PubChem CID14069302
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC Name1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide
SMILESCCNC(=S)N1CCCN(C(=S)NC)C1
InChIInChI=1S/C9H18N4S2/c1-3-11-9(15)13-6-4-5-12(7-13)8(14)10-2/h3-7H2,1-2H3,(H,10,14)(H,11,15)
InChIKeyAROLZKXBBKMTSN-UHFFFAOYSA-N
XLogP0.35
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide?
The IUPAC name of 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide (CID 14069302) is 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide.
What is the SMILES notation for 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide?
The canonical SMILES for 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide is CCNC(=S)N1CCCN(C(=S)NC)C1.
What is the InChIKey of 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide?
The InChIKey is AROLZKXBBKMTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-3-11-9(15)13-6-4-5-12(7-13)8(14)10-2/h3-7H2,1-2H3,(H,10,14)(H,11,15).
What are the key properties of 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide?
1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide has a molecular weight of 246.40 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-methyl-1,3-diazinane-1,3-dicarbothioamide is sourced from PubChem (CID 14069302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).