4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine

C10H20N3S+ — CID 20721806

IUPAC4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine
SMILESCc1sc(N(C(C)C)C(C)C)n[n+]1C
InChIInChI=1S/C10H20N3S/c1-7(2)13(8(3)4)10-11-12(6)9(5)14-10/h7-8H,1-6H3/q+1
InChIKeyBUVQTKXRNMCXSH-UHFFFAOYSA-N
MW214.36 g/mol
LogP1.90
Rot. Bonds3

About 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine

4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 20721806) has the molecular formula C10H20N3S+ and a molecular weight of 214.36 g/mol. Its IUPAC name is 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound Name4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID20721806
Molecular FormulaC10H20N3S+
Molecular Weight214.36 g/mol
Exact Mass214.14
IUPAC Name4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine
SMILESCc1sc(N(C(C)C)C(C)C)n[n+]1C
InChIInChI=1S/C10H20N3S/c1-7(2)13(8(3)4)10-11-12(6)9(5)14-10/h7-8H,1-6H3/q+1
InChIKeyBUVQTKXRNMCXSH-UHFFFAOYSA-N
XLogP1.90
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine (CID 20721806) is 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine is Cc1sc(N(C(C)C)C(C)C)n[n+]1C.
What is the InChIKey of 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is BUVQTKXRNMCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3S/c1-7(2)13(8(3)4)10-11-12(6)9(5)14-10/h7-8H,1-6H3/q+1.
What are the key properties of 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine?
4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 214.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N,N-di(propan-2-yl)-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 20721806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).