2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine

C16H24N10S2 — CID 20567426

IUPAC2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine
SMILESCN(CCSCc1nccnc1CSCCN(C)/C(N)=N/C#N)/C(N)=N/C#N
InChIInChI=1S/C16H24N10S2/c1-25(15(19)23-11-17)5-7-27-9-13-14(22-4-3-21-13)10-28-8-6-26(2)16(20)24-12-18/h3-4H,5-10H2,1-2H3,(H2,19,23)(H2,20,24)
InChIKeyBOMWGTKKQGVDQR-UHFFFAOYSA-N
MW420.57 g/mol
LogP0.40
Rot. Bonds10

About 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine

2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine (PubChem CID 20567426) has the molecular formula C16H24N10S2 and a molecular weight of 420.57 g/mol. Its IUPAC name is 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine
PubChem CID20567426
Molecular FormulaC16H24N10S2
Molecular Weight420.57 g/mol
Exact Mass420.16
IUPAC Name2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine
SMILESCN(CCSCc1nccnc1CSCCN(C)/C(N)=N/C#N)/C(N)=N/C#N
InChIInChI=1S/C16H24N10S2/c1-25(15(19)23-11-17)5-7-27-9-13-14(22-4-3-21-13)10-28-8-6-26(2)16(20)24-12-18/h3-4H,5-10H2,1-2H3,(H2,19,23)(H2,20,24)
InChIKeyBOMWGTKKQGVDQR-UHFFFAOYSA-N
XLogP0.40
TPSA156.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine (CID 20567426) is 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine is CN(CCSCc1nccnc1CSCCN(C)/C(N)=N/C#N)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine?
The InChIKey is BOMWGTKKQGVDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N10S2/c1-25(15(19)23-11-17)5-7-27-9-13-14(22-4-3-21-13)10-28-8-6-26(2)16(20)24-12-18/h3-4H,5-10H2,1-2H3,(H2,19,23)(H2,20,24).
What are the key properties of 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine?
2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine has a molecular weight of 420.57 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[2-[[3-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]-1-methylguanidine is sourced from PubChem (CID 20567426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).