5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine

C9H6ClN3S — CID 65473847

IUPAC5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
SMILESC#CCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H6ClN3S/c1-2-5-11-8-6(10)3-4-7-9(8)13-14-12-7/h1,3-4,11H,5H2
InChIKeyNFMGCCYLHDGQHE-UHFFFAOYSA-N
MW223.69 g/mol
LogP2.39
Rot. Bonds2

About 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine

5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473847) has the molecular formula C9H6ClN3S and a molecular weight of 223.69 g/mol. Its IUPAC name is 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
PubChem CID65473847
Molecular FormulaC9H6ClN3S
Molecular Weight223.69 g/mol
Exact Mass223.00
IUPAC Name5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
SMILESC#CCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H6ClN3S/c1-2-5-11-8-6(10)3-4-7-9(8)13-14-12-7/h1,3-4,11H,5H2
InChIKeyNFMGCCYLHDGQHE-UHFFFAOYSA-N
XLogP2.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
5-chloro-N-hexyl-2,1,3-benzothiadiazol-4-amine
CID 65473471
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504
5-chloro-N-(4-methylpentyl)-2,1,3-benzothiadiazol-4-amine
CID 83156138
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361
5-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 82890060
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)acetamide
CID 2994664
5-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 81313328
5-chloro-N-[(1-methylpyrrol-3-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 66397296
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N,N-diethylacetamide
CID 65475258
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 168583120

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine (CID 65473847) is 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine is C#CCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine?
The InChIKey is NFMGCCYLHDGQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3S/c1-2-5-11-8-6(10)3-4-7-9(8)13-14-12-7/h1,3-4,11H,5H2.
What are the key properties of 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine has a molecular weight of 223.69 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).