N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine

C7H10N4S — CID 59034813

IUPACN-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
SMILES[C-]#[N+]CCN(C)c1nnc(C)s1
InChIInChI=1S/C7H10N4S/c1-6-9-10-7(12-6)11(3)5-4-8-2/h4-5H2,1,3H3
InChIKeyFTEIWXPSMBQZSB-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.20
Rot. Bonds3

About N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine

N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 59034813) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID59034813
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC NameN-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
SMILES[C-]#[N+]CCN(C)c1nnc(C)s1
InChIInChI=1S/C7H10N4S/c1-6-9-10-7(12-6)11(3)5-4-8-2/h4-5H2,1,3H3
InChIKeyFTEIWXPSMBQZSB-UHFFFAOYSA-N
XLogP1.20
TPSA33.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine (CID 59034813) is N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine is [C-]#[N+]CCN(C)c1nnc(C)s1.
What is the InChIKey of N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is FTEIWXPSMBQZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S/c1-6-9-10-7(12-6)11(3)5-4-8-2/h4-5H2,1,3H3.
What are the key properties of N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine?
N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 182.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanoethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59034813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).