1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea

C14H24N6S4 — CID 88760274

IUPAC1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1nccnc1CSCCNC(=S)NC
InChIInChI=1S/C14H24N6S4/c1-15-13(21)19-5-7-23-9-11-12(18-4-3-17-11)10-24-8-6-20-14(22)16-2/h3-4H,5-10H2,1-2H3,(H2,15,19,21)(H2,16,20,22)
InChIKeyWBODYRGDELXEAK-UHFFFAOYSA-N
MW404.66 g/mol
LogP1.13
Rot. Bonds10

About 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea

1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea (PubChem CID 88760274) has the molecular formula C14H24N6S4 and a molecular weight of 404.66 g/mol. Its IUPAC name is 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
PubChem CID88760274
Molecular FormulaC14H24N6S4
Molecular Weight404.66 g/mol
Exact Mass404.09
IUPAC Name1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
SMILESCNC(=S)NCCSCc1nccnc1CSCCNC(=S)NC
InChIInChI=1S/C14H24N6S4/c1-15-13(21)19-5-7-23-9-11-12(18-4-3-17-11)10-24-8-6-20-14(22)16-2/h3-4H,5-10H2,1-2H3,(H2,15,19,21)(H2,16,20,22)
InChIKeyWBODYRGDELXEAK-UHFFFAOYSA-N
XLogP1.13
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea (CID 88760274) is 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea is CNC(=S)NCCSCc1nccnc1CSCCNC(=S)NC.
What is the InChIKey of 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea?
The InChIKey is WBODYRGDELXEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6S4/c1-15-13(21)19-5-7-23-9-11-12(18-4-3-17-11)10-24-8-6-20-14(22)16-2/h3-4H,5-10H2,1-2H3,(H2,15,19,21)(H2,16,20,22).
What are the key properties of 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea?
1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea has a molecular weight of 404.66 g/mol, XLogP of 1.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 88760274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).