3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C13H16ClN3S2 — CID 66144994

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2ccc(Cl)cc2)ns1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyHNVRKVACFDWBST-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.55
Rot. Bonds6

About 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66144994) has the molecular formula C13H16ClN3S2 and a molecular weight of 313.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID66144994
Molecular FormulaC13H16ClN3S2
Molecular Weight313.88 g/mol
Exact Mass313.05
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2ccc(Cl)cc2)ns1
InChIInChI=1S/C13H16ClN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyHNVRKVACFDWBST-UHFFFAOYSA-N
XLogP4.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 66144994) is 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CSc2ccc(Cl)cc2)ns1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is HNVRKVACFDWBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 313.88 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66144994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).