1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

C10H15ClN4S2 — CID 20557925

IUPAC1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1ncc(C)nc1Cl
InChIInChI=1S/C10H15ClN4S2/c1-7-5-14-8(9(11)15-7)6-17-4-3-13-10(16)12-2/h5H,3-4,6H2,1-2H3,(H2,12,13,16)
InChIKeyRVOGFTDOMZJUJI-UHFFFAOYSA-N
MW290.85 g/mol
LogP1.77
Rot. Bonds5

About 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea

1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (PubChem CID 20557925) has the molecular formula C10H15ClN4S2 and a molecular weight of 290.85 g/mol. Its IUPAC name is 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
PubChem CID20557925
Molecular FormulaC10H15ClN4S2
Molecular Weight290.85 g/mol
Exact Mass290.04
IUPAC Name1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1ncc(C)nc1Cl
InChIInChI=1S/C10H15ClN4S2/c1-7-5-14-8(9(11)15-7)6-17-4-3-13-10(16)12-2/h5H,3-4,6H2,1-2H3,(H2,12,13,16)
InChIKeyRVOGFTDOMZJUJI-UHFFFAOYSA-N
XLogP1.77
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.85
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (CID 20557925) is 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSCc1ncc(C)nc1Cl.
What is the InChIKey of 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The InChIKey is RVOGFTDOMZJUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4S2/c1-7-5-14-8(9(11)15-7)6-17-4-3-13-10(16)12-2/h5H,3-4,6H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea has a molecular weight of 290.85 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-5-methylpyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 20557925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).