5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine

C10H18ClN3S — CID 5167574

IUPAC5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCl)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C10H18ClN3S/c1-9(2,3)7-13-14-8(15-7)12-10(4,5)6-11/h6H2,1-5H3,(H,12,14)
InChIKeyTXIJBLZLYYOFAW-UHFFFAOYSA-N
MW247.79 g/mol
LogP3.26
Rot. Bonds3

About 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 5167574) has the molecular formula C10H18ClN3S and a molecular weight of 247.79 g/mol. Its IUPAC name is 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine
PubChem CID5167574
Molecular FormulaC10H18ClN3S
Molecular Weight247.79 g/mol
Exact Mass247.09
IUPAC Name5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)(CCl)Nc1nnc(C(C)(C)C)s1
InChIInChI=1S/C10H18ClN3S/c1-9(2,3)7-13-14-8(15-7)12-10(4,5)6-11/h6H2,1-5H3,(H,12,14)
InChIKeyTXIJBLZLYYOFAW-UHFFFAOYSA-N
XLogP3.26
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 53.26
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 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine (CID 5167574) is 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine is CC(C)(CCl)Nc1nnc(C(C)(C)C)s1.
What is the InChIKey of 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is TXIJBLZLYYOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3S/c1-9(2,3)7-13-14-8(15-7)12-10(4,5)6-11/h6H2,1-5H3,(H,12,14).
What are the key properties of 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 247.79 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(1-chloro-2-methylpropan-2-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 5167574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).