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

C10H14N5S+ — CID 59108129

IUPACN,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILES[C-]#[N+]CCN(CC[N+]#[C-])c1n[n+](C)c(C)s1
InChIInChI=1S/C10H14N5S/c1-9-14(4)13-10(16-9)15(7-5-11-2)8-6-12-3/h5-8H2,1,4H3/q+1
InChIKeyZXPLUEUNVHKNNM-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.92
Rot. Bonds5

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

N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 59108129) has the molecular formula C10H14N5S+ and a molecular weight of 236.32 g/mol. Its IUPAC name is N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound NameN,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID59108129
Molecular FormulaC10H14N5S+
Molecular Weight236.32 g/mol
Exact Mass236.10
IUPAC NameN,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine
SMILES[C-]#[N+]CCN(CC[N+]#[C-])c1n[n+](C)c(C)s1
InChIInChI=1S/C10H14N5S/c1-9-14(4)13-10(16-9)15(7-5-11-2)8-6-12-3/h5-8H2,1,4H3/q+1
InChIKeyZXPLUEUNVHKNNM-UHFFFAOYSA-N
XLogP0.92
TPSA28.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine (CID 59108129) is N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine is [C-]#[N+]CCN(CC[N+]#[C-])c1n[n+](C)c(C)s1.
What is the InChIKey of N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is ZXPLUEUNVHKNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5S/c1-9-14(4)13-10(16-9)15(7-5-11-2)8-6-12-3/h5-8H2,1,4H3/q+1.
What are the key properties of N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine?
N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 236.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-isocyanoethyl)-4,5-dimethyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 59108129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).