1,3-diazinane-2-thione

C4H8N2S — CID 2723785

IUPAC1,3-diazinane-2-thione
SMILESS=C1NCCCN1
InChIInChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKeyNVHNGVXBCWYLFA-UHFFFAOYSA-N
MW116.19 g/mol
LogP-0.15
Rot. Bonds

About 1,3-diazinane-2-thione

1,3-diazinane-2-thione (PubChem CID 2723785) has the molecular formula C4H8N2S and a molecular weight of 116.19 g/mol. Its IUPAC name is 1,3-diazinane-2-thione.

Molecular Properties

Compound Name1,3-diazinane-2-thione
PubChem CID2723785
Molecular FormulaC4H8N2S
Molecular Weight116.19 g/mol
Exact Mass116.04
IUPAC Name1,3-diazinane-2-thione
SMILESS=C1NCCCN1
InChIInChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)
InChIKeyNVHNGVXBCWYLFA-UHFFFAOYSA-N
XLogP-0.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2(1H)-Pyrimidinethione, tetrahydro-1-methyl-
CID 3034347
1,3,5-Triazine-2(1H)-thione, 5-butyltetrahydro-
CID 3034134
1-Butyltetrahydro-2(1H)-pyrimidinethione
CID 3000716
1-Methyl-3-propyl-2-thiourea
CID 3690223
1,3-Diazacyclohexane
CID 1519487
5-[3-(Dimethylamino)propyl]-1,3,5-triazinane-2-thione
CID 741677
2-Thiono-4,6-dimethyltetrahydropyrimidin
CID 3627657
5,5-Dimethyl-1,4,5,6-tetrahydro-pyrimidine-2-thiol
CID 3866487
5-Propyl-1,3,5-triazinane-2-thione
CID 929834
Hexahydropyrimi-dine-4-thione
CID 3032421
2-Thiono-6-methyltetrahydropyrimidin
CID 14122811
Hydroxyhexahydropyrimidine-2-thione
CID 22617591

Frequently Asked Questions

What is the IUPAC name of 1,3-diazinane-2-thione?
The IUPAC name of 1,3-diazinane-2-thione (CID 2723785) is 1,3-diazinane-2-thione.
What is the SMILES notation for 1,3-diazinane-2-thione?
The canonical SMILES for 1,3-diazinane-2-thione is S=C1NCCCN1.
What is the InChIKey of 1,3-diazinane-2-thione?
The InChIKey is NVHNGVXBCWYLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7).
What are the key properties of 1,3-diazinane-2-thione?
1,3-diazinane-2-thione has a molecular weight of 116.19 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazinane-2-thione is sourced from PubChem (CID 2723785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).