3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea

C8H15N5S — CID 116508871

IUPAC3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCCNC(=S)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C8H15N5S/c1-4-9-8(14)13(3)5-7-10-6(2)11-12-7/h4-5H2,1-3H3,(H,9,14)(H,10,11,12)
InChIKeyIGJGIOQVFRZYRL-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.44
Rot. Bonds3

About 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea

3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea (PubChem CID 116508871) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
PubChem CID116508871
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
SMILESCCNC(=S)N(C)Cc1n[nH]c(C)n1
InChIInChI=1S/C8H15N5S/c1-4-9-8(14)13(3)5-7-10-6(2)11-12-7/h4-5H2,1-3H3,(H,9,14)(H,10,11,12)
InChIKeyIGJGIOQVFRZYRL-UHFFFAOYSA-N
XLogP0.44
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The IUPAC name of 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea (CID 116508871) is 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea is CCNC(=S)N(C)Cc1n[nH]c(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
The InChIKey is IGJGIOQVFRZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-4-9-8(14)13(3)5-7-10-6(2)11-12-7/h4-5H2,1-3H3,(H,9,14)(H,10,11,12).
What are the key properties of 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea?
3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea has a molecular weight of 213.31 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea is sourced from PubChem (CID 116508871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).