N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

C13H16FN3S2 — CID 66071099

IUPACN-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyPTQQOGKJONNYOM-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.18
Rot. Bonds4

About N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine

N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 66071099) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
PubChem CID66071099
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC NameN-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)Nc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyPTQQOGKJONNYOM-UHFFFAOYSA-N
XLogP4.18
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66087621
N-ethyl-3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66066330
3-(phenylsulfanylmethyl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268704
3-[(3-bromophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 66160242
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
[6-tert-butyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66072321
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66070463
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 66071908
4-tert-butyl-6-chloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-iodopyrimidine
CID 66295033
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethylpyrimidin-4-amine
CID 66070669
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
2-[(3-fluorophenyl)sulfanylmethyl]-5,6-dimethyl-N-propylpyrimidin-4-amine
CID 66070670

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine (CID 66071099) is N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)Nc1nc(CSc2cccc(F)c2)ns1.
What is the InChIKey of N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is PTQQOGKJONNYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-13(2,3)16-12-15-11(17-19-12)8-18-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,16,17).
What are the key properties of N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine?
N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 297.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66071099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).