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

C9H13ClN4S2 — CID 20557924

IUPAC1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nccnc1Cl
InChIInChI=1S/C9H13ClN4S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,11,14,15)
InChIKeyDKOCYZNDMUSPRA-UHFFFAOYSA-N
MW276.82 g/mol
LogP1.46
Rot. Bonds5

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

1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (PubChem CID 20557924) has the molecular formula C9H13ClN4S2 and a molecular weight of 276.82 g/mol. Its IUPAC name is 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
PubChem CID20557924
Molecular FormulaC9H13ClN4S2
Molecular Weight276.82 g/mol
Exact Mass276.03
IUPAC Name1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nccnc1Cl
InChIInChI=1S/C9H13ClN4S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,11,14,15)
InChIKeyDKOCYZNDMUSPRA-UHFFFAOYSA-N
XLogP1.46
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.82
LogP ≤ 51.46
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-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea (CID 20557924) is 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSCc1nccnc1Cl.
What is the InChIKey of 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
The InChIKey is DKOCYZNDMUSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4S2/c1-11-9(15)14-4-5-16-6-7-8(10)13-3-2-12-7/h2-3H,4-6H2,1H3,(H2,11,14,15).
What are the key properties of 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea?
1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea has a molecular weight of 276.82 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloropyrazin-2-yl)methylsulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 20557924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).