1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea

C7H12N4S2 — CID 141451262

IUPAC1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1nncs1
InChIInChI=1S/C7H12N4S2/c1-7(2,3)10-5(12)9-6-11-8-4-13-6/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyULOOQOQVVGKNJL-UHFFFAOYSA-N
MW216.34 g/mol
LogP1.62
Rot. Bonds1

About 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea

1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea (PubChem CID 141451262) has the molecular formula C7H12N4S2 and a molecular weight of 216.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea
PubChem CID141451262
Molecular FormulaC7H12N4S2
Molecular Weight216.34 g/mol
Exact Mass216.05
IUPAC Name1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea
SMILESCC(C)(C)NC(=S)Nc1nncs1
InChIInChI=1S/C7H12N4S2/c1-7(2,3)10-5(12)9-6-11-8-4-13-6/h4H,1-3H3,(H2,9,10,11,12)
InChIKeyULOOQOQVVGKNJL-UHFFFAOYSA-N
XLogP1.62
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea (CID 141451262) is 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea is CC(C)(C)NC(=S)Nc1nncs1.
What is the InChIKey of 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
The InChIKey is ULOOQOQVVGKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-7(2,3)10-5(12)9-6-11-8-4-13-6/h4H,1-3H3,(H2,9,10,11,12).
What are the key properties of 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea?
1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea has a molecular weight of 216.34 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,3,4-thiadiazol-2-yl)thiourea is sourced from PubChem (CID 141451262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).