5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C13H15ClFN3S2 — CID 46626511

IUPAC5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C13H15ClFN3S2/c1-8(2)6-16-12-17-18-13(20-12)19-7-9-3-4-10(15)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyCOIWPMPLPDAKPK-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.69
Rot. Bonds6

About 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 46626511) has the molecular formula C13H15ClFN3S2 and a molecular weight of 331.87 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID46626511
Molecular FormulaC13H15ClFN3S2
Molecular Weight331.87 g/mol
Exact Mass331.04
IUPAC Name5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CNc1nnc(SCc2ccc(F)cc2Cl)s1
InChIInChI=1S/C13H15ClFN3S2/c1-8(2)6-16-12-17-18-13(20-12)19-7-9-3-4-10(15)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyCOIWPMPLPDAKPK-UHFFFAOYSA-N
XLogP4.69
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
5-[(2-chlorophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 41457859
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-fluorophenoxy)propanamide
CID 3327645
N-[(4-chlorophenyl)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 110826482
N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 85477418
5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 43052763
N-[(2,4-dichlorophenyl)methyl]-5-ethylsulfanyl-1,3,4-thiadiazol-2-amine
CID 110826684
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanone
CID 110828721
N,N'-bis[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]methanediamine
CID 72735470
5-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 30932079
5-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 33347592
5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 18279765

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 46626511) is 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)CNc1nnc(SCc2ccc(F)cc2Cl)s1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is COIWPMPLPDAKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S2/c1-8(2)6-16-12-17-18-13(20-12)19-7-9-3-4-10(15)5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 331.87 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).