N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C15H18ClN3O2S2 — CID 16562326

IUPACN-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2cc(Cl)c3c(c2)OCCO3)s1
InChIInChI=1S/C15H18ClN3O2S2/c1-2-3-4-17-14-18-19-15(23-14)22-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyBJBVDNXYAXTGSJ-UHFFFAOYSA-N
MW371.92 g/mol
LogP4.47
Rot. Bonds7

About N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 16562326) has the molecular formula C15H18ClN3O2S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID16562326
Molecular FormulaC15H18ClN3O2S2
Molecular Weight371.92 g/mol
Exact Mass371.05
IUPAC NameN-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCCCNc1nnc(SCc2cc(Cl)c3c(c2)OCCO3)s1
InChIInChI=1S/C15H18ClN3O2S2/c1-2-3-4-17-14-18-19-15(23-14)22-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyBJBVDNXYAXTGSJ-UHFFFAOYSA-N
XLogP4.47
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.92
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 18122568
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9418035
5-[(4-chlorophenyl)methylsulfanyl]-N-heptyl-1,3,4-thiadiazol-2-amine
CID 110826943
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanoic acid
CID 93303357
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-propyl-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 119047027
5-chloro-7-[2-(dibutylsulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 55903242
5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797402
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17406849

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 16562326) is N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCCCNc1nnc(SCc2cc(Cl)c3c(c2)OCCO3)s1.
What is the InChIKey of N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BJBVDNXYAXTGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S2/c1-2-3-4-17-14-18-19-15(23-14)22-9-10-7-11(16)13-12(8-10)20-5-6-21-13/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 371.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 16562326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).