1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea

C8H12N4S2 — CID 4755217

IUPAC1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nnc(CC)s1
InChIInChI=1S/C8H12N4S2/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13)
InChIKeyNAESJFNCNHGNIJ-UHFFFAOYSA-N
MW228.35 g/mol
LogP1.57
Rot. Bonds4

About 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea (PubChem CID 4755217) has the molecular formula C8H12N4S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea
PubChem CID4755217
Molecular FormulaC8H12N4S2
Molecular Weight228.35 g/mol
Exact Mass228.05
IUPAC Name1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nnc(CC)s1
InChIInChI=1S/C8H12N4S2/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13)
InChIKeyNAESJFNCNHGNIJ-UHFFFAOYSA-N
XLogP1.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea (CID 4755217) is 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nnc(CC)s1.
What is the InChIKey of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea?
The InChIKey is NAESJFNCNHGNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S2/c1-3-5-9-7(13)10-8-12-11-6(4-2)14-8/h3H,1,4-5H2,2H3,(H2,9,10,12,13).
What are the key properties of 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea?
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea has a molecular weight of 228.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4755217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).