3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide

C9H14N4O2S2 — CID 64643990

IUPAC3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
SMILESCC(CS(C)(=O)=O)Nc1nccnc1C(N)=S
InChIInChI=1S/C9H14N4O2S2/c1-6(5-17(2,14)15)13-9-7(8(10)16)11-3-4-12-9/h3-4,6H,5H2,1-2H3,(H2,10,16)(H,12,13)
InChIKeySNWRIKHWGCOLQB-UHFFFAOYSA-N
MW274.37 g/mol
LogP-0.04
Rot. Bonds5

About 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide

3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide (PubChem CID 64643990) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
PubChem CID64643990
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
SMILESCC(CS(C)(=O)=O)Nc1nccnc1C(N)=S
InChIInChI=1S/C9H14N4O2S2/c1-6(5-17(2,14)15)13-9-7(8(10)16)11-3-4-12-9/h3-4,6H,5H2,1-2H3,(H2,10,16)(H,12,13)
InChIKeySNWRIKHWGCOLQB-UHFFFAOYSA-N
XLogP-0.04
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Ethylsulfonylpropan-2-ylamino)pyrazine-2-carbonitrile
CID 56789852
3-(4,4,4-Trifluorobutan-2-ylamino)pyrazine-2-carbothioamide
CID 105934209
5-[2-(Trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
CID 106428890
3-[2-(Trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
CID 114187710
2-[[3-(difluoromethyl)pyrazin-2-yl]amino]-N-methylethanesulfonamide
CID 138041059
(2R)-N-methyl-1-[[6-(trifluoromethyl)pyrazin-2-yl]amino]propane-2-sulfonamide
CID 166376081
6-[(Propan-2-yl)amino]pyrazine-2-carbothioamide
CID 13338970
3-methyl-N-(2-methylsulfanylethyl)pyrazin-2-amine
CID 20285359
1-[2-[(3-Aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
CID 20557791
1-[2-[(3-Aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-cyano-2-methylguanidine
CID 54309836
N-methyl-N-[3-[(propan-2-ylamino)methyl]pyrazin-2-yl]methanesulfonamide
CID 57584457
N-[3-(aminomethyl)pyrazin-2-yl]-N-methylmethanesulfonamide
CID 57584718

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide (CID 64643990) is 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide is CC(CS(C)(=O)=O)Nc1nccnc1C(N)=S.
What is the InChIKey of 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide?
The InChIKey is SNWRIKHWGCOLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-6(5-17(2,14)15)13-9-7(8(10)16)11-3-4-12-9/h3-4,6H,5H2,1-2H3,(H2,10,16)(H,12,13).
What are the key properties of 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide?
3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide has a molecular weight of 274.37 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide is sourced from PubChem (CID 64643990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).