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

C11H10ClN3O2S2 — CID 18122568

IUPAC5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SCc2cc(Cl)c3c(c2)OCO3)s1
InChIInChI=1S/C11H10ClN3O2S2/c1-13-10-14-15-11(19-10)18-4-6-2-7(12)9-8(3-6)16-5-17-9/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyIOADDSSNTXBESW-UHFFFAOYSA-N
MW315.81 g/mol
LogP3.25
Rot. Bonds4

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

5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 18122568) has the molecular formula C11H10ClN3O2S2 and a molecular weight of 315.81 g/mol. Its IUPAC name is 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID18122568
Molecular FormulaC11H10ClN3O2S2
Molecular Weight315.81 g/mol
Exact Mass314.99
IUPAC Name5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(SCc2cc(Cl)c3c(c2)OCO3)s1
InChIInChI=1S/C11H10ClN3O2S2/c1-13-10-14-15-11(19-10)18-4-6-2-7(12)9-8(3-6)16-5-17-9/h2-3H,4-5H2,1H3,(H,13,14)
InChIKeyIOADDSSNTXBESW-UHFFFAOYSA-N
XLogP3.25
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16562326
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 107648733
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 18124011
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexyl-1,3,4-thiadiazol-2-amine
CID 17463397
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957733
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
CID 154840845
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
CID 36523236
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
CID 43303463

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 18122568) is 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(SCc2cc(Cl)c3c(c2)OCO3)s1.
What is the InChIKey of 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is IOADDSSNTXBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S2/c1-13-10-14-15-11(19-10)18-4-6-2-7(12)9-8(3-6)16-5-17-9/h2-3H,4-5H2,1H3,(H,13,14).
What are the key properties of 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 315.81 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18122568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).