2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea

C7H11N3S3 — CID 20557748

IUPAC2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1ccsn1
InChIInChI=1S/C7H11N3S3/c8-7(11)9-2-4-12-5-6-1-3-13-10-6/h1,3H,2,4-5H2,(H3,8,9,11)
InChIKeyBQJXHFYCKVUQEA-UHFFFAOYSA-N
MW233.39 g/mol
LogP1.21
Rot. Bonds5

About 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea

2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea (PubChem CID 20557748) has the molecular formula C7H11N3S3 and a molecular weight of 233.39 g/mol. Its IUPAC name is 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea.

Molecular Properties

Compound Name2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea
PubChem CID20557748
Molecular FormulaC7H11N3S3
Molecular Weight233.39 g/mol
Exact Mass233.01
IUPAC Name2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea
SMILESNC(=S)NCCSCc1ccsn1
InChIInChI=1S/C7H11N3S3/c8-7(11)9-2-4-12-5-6-1-3-13-10-6/h1,3H,2,4-5H2,(H3,8,9,11)
InChIKeyBQJXHFYCKVUQEA-UHFFFAOYSA-N
XLogP1.21
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.39
LogP ≤ 51.21
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 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea?
The IUPAC name of 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea (CID 20557748) is 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea.
What is the SMILES notation for 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea?
The canonical SMILES for 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea is NC(=S)NCCSCc1ccsn1.
What is the InChIKey of 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea?
The InChIKey is BQJXHFYCKVUQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S3/c8-7(11)9-2-4-12-5-6-1-3-13-10-6/h1,3H,2,4-5H2,(H3,8,9,11).
What are the key properties of 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea?
2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea has a molecular weight of 233.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-thiazol-3-ylmethylsulfanyl)ethylthiourea is sourced from PubChem (CID 20557748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).