1,2-dimethyl-5-sulfanyl-1,3,5-triazinane

C5H13N3S — CID 21494164

IUPAC1,2-dimethyl-5-sulfanyl-1,3,5-triazinane
SMILESCC1NCN(S)CN1C
InChIInChI=1S/C5H13N3S/c1-5-6-3-8(9)4-7(5)2/h5-6,9H,3-4H2,1-2H3
InChIKeyYIKNTMRREAYXPV-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.07
Rot. Bonds

About 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane

1,2-dimethyl-5-sulfanyl-1,3,5-triazinane (PubChem CID 21494164) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane.

Molecular Properties

Compound Name1,2-dimethyl-5-sulfanyl-1,3,5-triazinane
PubChem CID21494164
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1,2-dimethyl-5-sulfanyl-1,3,5-triazinane
SMILESCC1NCN(S)CN1C
InChIInChI=1S/C5H13N3S/c1-5-6-3-8(9)4-7(5)2/h5-6,9H,3-4H2,1-2H3
InChIKeyYIKNTMRREAYXPV-UHFFFAOYSA-N
XLogP-0.07
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,2-dimethylimidazolidine
CID 89259433
1,2,3,4-tetramethylpiperazine
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1,2-dimethylimidazolidine;formamide
CID 175059210
(10S,11S)-10,11-dimethyl-1,4,7,9,12,14-hexazatricyclo[12.2.1.14,7]octadecane
CID 139196341
1,5-dimethylimidazolidine
CID 23146005
1,2,3,4-tetramethylpiperidine
CID 23146803
(2R)-1,2,3-trimethylaziridine
CID 154470039
3,5,8,10-tetramethyl-3,5,8,10-tetrazatricyclo[5.3.0.02,6]decane
CID 10584056
2-chloro-3-methyl-1,2,4-thiadiazolidine
CID 18999105
(2R,4S)-1,2,4-trimethyl-1,3-diazinane
CID 45087354
1-methyl-4-propan-2-ylimidazolidine
CID 139454022
2,3-dimethyl-1,2,4-thiadiazinane
CID 123396852

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane?
The IUPAC name of 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane (CID 21494164) is 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane.
What is the SMILES notation for 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane?
The canonical SMILES for 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane is CC1NCN(S)CN1C.
What is the InChIKey of 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane?
The InChIKey is YIKNTMRREAYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-5-6-3-8(9)4-7(5)2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane?
1,2-dimethyl-5-sulfanyl-1,3,5-triazinane has a molecular weight of 147.25 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-sulfanyl-1,3,5-triazinane is sourced from PubChem (CID 21494164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).