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

C8H15N5S — CID 116508555

IUPAC1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
SMILESCCNC(=S)NCCc1nncn1C
InChIInChI=1S/C8H15N5S/c1-3-9-8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H2,9,10,14)
InChIKeyDNSOESUOZCFHDY-UHFFFAOYSA-N
MW213.31 g/mol
LogP-0.16
Rot. Bonds4

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

1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea (PubChem CID 116508555) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
PubChem CID116508555
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
SMILESCCNC(=S)NCCc1nncn1C
InChIInChI=1S/C8H15N5S/c1-3-9-8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H2,9,10,14)
InChIKeyDNSOESUOZCFHDY-UHFFFAOYSA-N
XLogP-0.16
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea
CID 63330192
ethyl 2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoacetate
CID 63330652
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
2-(aminomethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylpentanamide
CID 63330537
1-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiourea
CID 115583353
1-carbamothioyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutane-1-carboxamide
CID 80591373
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
2-amino-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanediamide
CID 63330292
3-ethylsulfonyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 65092737
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 79801536

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The IUPAC name of 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea (CID 116508555) is 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea is CCNC(=S)NCCc1nncn1C.
What is the InChIKey of 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
The InChIKey is DNSOESUOZCFHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-3-9-8(14)10-5-4-7-12-11-6-13(7)2/h6H,3-5H2,1-2H3,(H2,9,10,14).
What are the key properties of 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea?
1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea has a molecular weight of 213.31 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiourea is sourced from PubChem (CID 116508555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).