N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine

C10H8ClN3O2S — CID 107648733

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1cc(CNc2nncs2)cc2c1OCO2
InChIInChI=1S/C10H8ClN3O2S/c11-7-1-6(2-8-9(7)16-5-15-8)3-12-10-14-13-4-17-10/h1-2,4H,3,5H2,(H,12,14)
InChIKeyAANCIBBFDSXLQB-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.53
Rot. Bonds3

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648733) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID107648733
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESClc1cc(CNc2nncs2)cc2c1OCO2
InChIInChI=1S/C10H8ClN3O2S/c11-7-1-6(2-8-9(7)16-5-15-8)3-12-10-14-13-4-17-10/h1-2,4H,3,5H2,(H,12,14)
InChIKeyAANCIBBFDSXLQB-UHFFFAOYSA-N
XLogP2.53
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]thiophen-3-amine
CID 66351906
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
4-bromo-2-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 43168123
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]phenyl]ethanol
CID 61236596
2-bromo-5-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264046
2-bromo-4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]aniline
CID 81264393
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2,3,5-trifluoroaniline
CID 62809286
5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 18122568
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4,6-difluoroaniline
CID 43168236
4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-fluorophenol
CID 64782974

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 107648733) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine is Clc1cc(CNc2nncs2)cc2c1OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AANCIBBFDSXLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-7-1-6(2-8-9(7)16-5-15-8)3-12-10-14-13-4-17-10/h1-2,4H,3,5H2,(H,12,14).
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 269.71 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).