2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine

C6H10N6S — CID 131014179

IUPAC2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCc2nn[nH]n2)NC1
InChIInChI=1S/C6H10N6S/c1-2-7-6(8-3-1)13-4-5-9-11-12-10-5/h1-4H2,(H,7,8)(H,9,10,11,12)
InChIKeyQTQCUBVRQKICIA-UHFFFAOYSA-N
MW198.25 g/mol
LogP-0.22
Rot. Bonds2

About 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine

2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine (PubChem CID 131014179) has the molecular formula C6H10N6S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
PubChem CID131014179
Molecular FormulaC6H10N6S
Molecular Weight198.25 g/mol
Exact Mass198.07
IUPAC Name2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine
SMILESC1CN=C(SCc2nn[nH]n2)NC1
InChIInChI=1S/C6H10N6S/c1-2-7-6(8-3-1)13-4-5-9-11-12-10-5/h1-4H2,(H,7,8)(H,9,10,11,12)
InChIKeyQTQCUBVRQKICIA-UHFFFAOYSA-N
XLogP-0.22
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine (CID 131014179) is 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine is C1CN=C(SCc2nn[nH]n2)NC1.
What is the InChIKey of 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
The InChIKey is QTQCUBVRQKICIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6S/c1-2-7-6(8-3-1)13-4-5-9-11-12-10-5/h1-4H2,(H,7,8)(H,9,10,11,12).
What are the key properties of 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine?
2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine has a molecular weight of 198.25 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-ylmethylsulfanyl)-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 131014179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).