4-tert-butylthiadiazole-5-carbonyl isocyanate

C8H9N3O2S — CID 103512945

IUPAC4-tert-butylthiadiazole-5-carbonyl isocyanate
SMILESCC(C)(C)c1nnsc1C(=O)N=C=O
InChIInChI=1S/C8H9N3O2S/c1-8(2,3)6-5(14-11-10-6)7(13)9-4-12/h1-3H3
InChIKeyJKVAXQBIPLSUSJ-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.31
Rot. Bonds1

About 4-tert-butylthiadiazole-5-carbonyl isocyanate

4-tert-butylthiadiazole-5-carbonyl isocyanate (PubChem CID 103512945) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 4-tert-butylthiadiazole-5-carbonyl isocyanate.

Molecular Properties

Compound Name4-tert-butylthiadiazole-5-carbonyl isocyanate
PubChem CID103512945
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name4-tert-butylthiadiazole-5-carbonyl isocyanate
SMILESCC(C)(C)c1nnsc1C(=O)N=C=O
InChIInChI=1S/C8H9N3O2S/c1-8(2,3)6-5(14-11-10-6)7(13)9-4-12/h1-3H3
InChIKeyJKVAXQBIPLSUSJ-UHFFFAOYSA-N
XLogP1.31
TPSA72.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-tert-butylthiadiazole-5-carboxylate
CID 65210308
1-(4-tert-butylthiadiazol-5-yl)-2-ethylbutan-1-one
CID 105117394
4-tert-butyl-N,N-diethylthiadiazole-5-carboxamide
CID 65210557
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
(4-tert-butylthiadiazol-5-yl)-(furan-2-yl)methanone
CID 105099265
(2S)-2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 65206035
1-(4-tert-butylthiadiazol-5-yl)-4-methylpentan-1-one
CID 105087003
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
CID 114210800
1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
4-tert-butyl-N-(3-cyanopentan-3-yl)thiadiazole-5-carboxamide
CID 65205211
methyl 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
CID 65210597
4-tert-butyl-N-(2-cyanobutan-2-yl)thiadiazole-5-carboxamide
CID 65205209

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylthiadiazole-5-carbonyl isocyanate?
The IUPAC name of 4-tert-butylthiadiazole-5-carbonyl isocyanate (CID 103512945) is 4-tert-butylthiadiazole-5-carbonyl isocyanate.
What is the SMILES notation for 4-tert-butylthiadiazole-5-carbonyl isocyanate?
The canonical SMILES for 4-tert-butylthiadiazole-5-carbonyl isocyanate is CC(C)(C)c1nnsc1C(=O)N=C=O.
What is the InChIKey of 4-tert-butylthiadiazole-5-carbonyl isocyanate?
The InChIKey is JKVAXQBIPLSUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-8(2,3)6-5(14-11-10-6)7(13)9-4-12/h1-3H3.
What are the key properties of 4-tert-butylthiadiazole-5-carbonyl isocyanate?
4-tert-butylthiadiazole-5-carbonyl isocyanate has a molecular weight of 211.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylthiadiazole-5-carbonyl isocyanate is sourced from PubChem (CID 103512945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).