3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide

C9H11ClN8OS — CID 88732522

IUPAC3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\C1=NCCS1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H11ClN8OS/c10-4-6(12)16-5(11)3(15-4)7(19)17-8(13)18-9-14-1-2-20-9/h1-2H2,(H4,11,12,16)(H3,13,14,17,18,19)
InChIKeyQORNNMJCOUFABG-UHFFFAOYSA-N
MW314.76 g/mol
LogP-0.56
Rot. Bonds1

About 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 88732522) has the molecular formula C9H11ClN8OS and a molecular weight of 314.76 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID88732522
Molecular FormulaC9H11ClN8OS
Molecular Weight314.76 g/mol
Exact Mass314.05
IUPAC Name3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\C1=NCCS1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C9H11ClN8OS/c10-4-6(12)16-5(11)3(15-4)7(19)17-8(13)18-9-14-1-2-20-9/h1-2H2,(H4,11,12,16)(H3,13,14,17,18,19)
InChIKeyQORNNMJCOUFABG-UHFFFAOYSA-N
XLogP-0.56
TPSA157.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.76
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-(4,5-dihydro-1,3-thiazol-2-yl)guanidine
CID 57265242
3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24739919
3,5-diamino-6-chloro-N-[N'-(2-hydroxyethyl)carbamimidoyl]pyrazine-2-carboxamide;hydrobromide
CID 162336366
3,5-diamino-N-[N'-[[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]methyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468323
3,5-diamino-N-[N'-(6-aminohexyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59714739
3,5-diamino-N-[N'-(9-aminononyl)carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11575881
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 159356412
3,5-diamino-N-[N'-[4-[4-[(5Z)-5-amino-5-hydrazinylidenepentyl]piperazin-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 143031399
3,5-diamino-N-[N'-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]-1,4-diazepan-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59468340
2-[[3-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]cyclohexyl]-2-oxopropyl]-(carboxymethyl)amino]acetic acid
CID 146807718

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide (CID 88732522) is 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\C1=NCCS1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is QORNNMJCOUFABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN8OS/c10-4-6(12)16-5(11)3(15-4)7(19)17-8(13)18-9-14-1-2-20-9/h1-2H2,(H4,11,12,16)(H3,13,14,17,18,19).
What are the key properties of 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 314.76 g/mol, XLogP of -0.56, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(E)-N'-(4,5-dihydro-1,3-thiazol-2-yl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 88732522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).