N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide

C9H14ClN3OS — CID 114294992

IUPACN-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NC(C)(C)CCl
InChIInChI=1S/C9H14ClN3OS/c1-4-6-7(15-13-12-6)8(14)11-9(2,3)5-10/h4-5H2,1-3H3,(H,11,14)
InChIKeyIAHRXQGXLVAZBU-UHFFFAOYSA-N
MW247.75 g/mol
LogP1.85
Rot. Bonds4

About N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide

N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide (PubChem CID 114294992) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide
PubChem CID114294992
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC NameN-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NC(C)(C)CCl
InChIInChI=1S/C9H14ClN3OS/c1-4-6-7(15-13-12-6)8(14)11-9(2,3)5-10/h4-5H2,1-3H3,(H,11,14)
InChIKeyIAHRXQGXLVAZBU-UHFFFAOYSA-N
XLogP1.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide (CID 114294992) is N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NC(C)(C)CCl.
What is the InChIKey of N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide?
The InChIKey is IAHRXQGXLVAZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-4-6-7(15-13-12-6)8(14)11-9(2,3)5-10/h4-5H2,1-3H3,(H,11,14).
What are the key properties of N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide?
N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide has a molecular weight of 247.75 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 114294992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).