methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate

C9H15ClN6S — CID 54029763

IUPACmethyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate
SMILESCSC(N)=Nc1nc(Cl)c(NC(C)C)nc1N
InChIInChI=1S/C9H15ClN6S/c1-4(2)13-7-5(10)14-8(6(11)15-7)16-9(12)17-3/h4H,1-3H3,(H3,11,13,15)(H2,12,14,16)
InChIKeyLETAJXNTSHZJOM-UHFFFAOYSA-N
MW274.78 g/mol
LogP1.84
Rot. Bonds3

About methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate

methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate (PubChem CID 54029763) has the molecular formula C9H15ClN6S and a molecular weight of 274.78 g/mol. Its IUPAC name is methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate
PubChem CID54029763
Molecular FormulaC9H15ClN6S
Molecular Weight274.78 g/mol
Exact Mass274.08
IUPAC Namemethyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate
SMILESCSC(N)=Nc1nc(Cl)c(NC(C)C)nc1N
InChIInChI=1S/C9H15ClN6S/c1-4(2)13-7-5(10)14-8(6(11)15-7)16-9(12)17-3/h4H,1-3H3,(H3,11,13,15)(H2,12,14,16)
InChIKeyLETAJXNTSHZJOM-UHFFFAOYSA-N
XLogP1.84
TPSA102.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.78
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-6-chloro-N-[N'-(dimethylsulfamoyl)carbamimidoyl]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 173443106
3-chloro-N-propan-2-ylpyrazino[2,3-d]pyridazin-2-amine
CID 90037538
5,6-dichloro-2-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
CID 88769703
6-chloro-2-N-propan-2-ylpyrimidine-2,4,5-triamine
CID 57482779
6-chloro-2-(methoxymethyl)-4-N-propan-2-ylpyrimidine-4,5-diamine
CID 82459412
3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide
CID 173428712
2,5-dichloro-6-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
CID 88768485
2,5-dimethyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80766348
6-bromo-2-chloro-3-N-propan-2-ylpyridine-3,4-diamine
CID 146592357
5-amino-3-(propan-2-ylamino)-1H-pyrazole-4-carboxamide
CID 144824965
4-amino-6-chloro-2-(propan-2-ylamino)pyrimidine-5-carbonitrile
CID 20510226
3-amino-6-chloro-N'-ethyl-5-(hydroxymethylamino)pyrazine-2-carboximidamide
CID 158277317

Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate?
The IUPAC name of methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate (CID 54029763) is methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate is CSC(N)=Nc1nc(Cl)c(NC(C)C)nc1N.
What is the InChIKey of methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate?
The InChIKey is LETAJXNTSHZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN6S/c1-4(2)13-7-5(10)14-8(6(11)15-7)16-9(12)17-3/h4H,1-3H3,(H3,11,13,15)(H2,12,14,16).
What are the key properties of methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate?
methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate has a molecular weight of 274.78 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-amino-6-chloro-5-(propan-2-ylamino)pyrazin-2-yl]carbamimidothioate is sourced from PubChem (CID 54029763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).