N-butyl-4-chloro-1,2,5-thiadiazol-3-amine

C6H10ClN3S — CID 43426969

IUPACN-butyl-4-chloro-1,2,5-thiadiazol-3-amine
SMILESCCCCNc1nsnc1Cl
InChIInChI=1S/C6H10ClN3S/c1-2-3-4-8-6-5(7)9-11-10-6/h2-4H2,1H3,(H,8,10)
InChIKeyLCIBYRIBBFZQRN-UHFFFAOYSA-N
MW191.69 g/mol
LogP2.40
Rot. Bonds4

About N-butyl-4-chloro-1,2,5-thiadiazol-3-amine

N-butyl-4-chloro-1,2,5-thiadiazol-3-amine (PubChem CID 43426969) has the molecular formula C6H10ClN3S and a molecular weight of 191.69 g/mol. Its IUPAC name is N-butyl-4-chloro-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-1,2,5-thiadiazol-3-amine
PubChem CID43426969
Molecular FormulaC6H10ClN3S
Molecular Weight191.69 g/mol
Exact Mass191.03
IUPAC NameN-butyl-4-chloro-1,2,5-thiadiazol-3-amine
SMILESCCCCNc1nsnc1Cl
InChIInChI=1S/C6H10ClN3S/c1-2-3-4-8-6-5(7)9-11-10-6/h2-4H2,1H3,(H,8,10)
InChIKeyLCIBYRIBBFZQRN-UHFFFAOYSA-N
XLogP2.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-1,2,5-thiadiazol-3-amine?
The IUPAC name of N-butyl-4-chloro-1,2,5-thiadiazol-3-amine (CID 43426969) is N-butyl-4-chloro-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for N-butyl-4-chloro-1,2,5-thiadiazol-3-amine?
The canonical SMILES for N-butyl-4-chloro-1,2,5-thiadiazol-3-amine is CCCCNc1nsnc1Cl.
What is the InChIKey of N-butyl-4-chloro-1,2,5-thiadiazol-3-amine?
The InChIKey is LCIBYRIBBFZQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3S/c1-2-3-4-8-6-5(7)9-11-10-6/h2-4H2,1H3,(H,8,10).
What are the key properties of N-butyl-4-chloro-1,2,5-thiadiazol-3-amine?
N-butyl-4-chloro-1,2,5-thiadiazol-3-amine has a molecular weight of 191.69 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 43426969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).