1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

C9H15N5S2 — CID 20557791

IUPAC1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nccnc1N
InChIInChI=1S/C9H15N5S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,10,13)(H2,11,14,15)
InChIKeyYAPHBKVWEVTJKI-UHFFFAOYSA-N
MW257.39 g/mol
LogP0.39
Rot. Bonds5

About 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (PubChem CID 20557791) has the molecular formula C9H15N5S2 and a molecular weight of 257.39 g/mol. Its IUPAC name is 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
PubChem CID20557791
Molecular FormulaC9H15N5S2
Molecular Weight257.39 g/mol
Exact Mass257.08
IUPAC Name1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nccnc1N
InChIInChI=1S/C9H15N5S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,10,13)(H2,11,14,15)
InChIKeyYAPHBKVWEVTJKI-UHFFFAOYSA-N
XLogP0.39
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.39
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methylpyrazine-2-carbothioamide
CID 10630935
3,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazin-2-amine
CID 102809302
5-[2-(Trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
CID 106428890
5,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazin-2-amine
CID 106430835
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazin-2-amine
CID 106430934
3-[2-(Trifluoromethylsulfanyl)ethylamino]pyrazine-2-carbothioamide
CID 114187710
6-(Methylamino)pyrazine-2-carbothioamide
CID 818292
6-[(Propan-2-yl)amino]pyrazine-2-carbothioamide
CID 13338970
3-methyl-N-(2-methylsulfanylethyl)pyrazin-2-amine
CID 20285359
1-Methyl-3-[2-[(3-methylpyrazin-2-yl)methylsulfanyl]ethyl]thiourea
CID 20557615
1-Ethyl-1-[2-(pyrazin-2-ylmethylsulfanyl)ethyl]thiourea
CID 20557616
1-Methyl-3-[2-(2-pyrazin-2-ylethylsulfanyl)ethyl]thiourea
CID 20557623

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (CID 20557791) is 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSCc1nccnc1N.
What is the InChIKey of 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The InChIKey is YAPHBKVWEVTJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,10,13)(H2,11,14,15).
What are the key properties of 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea has a molecular weight of 257.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-aminopyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 20557791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).