3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

C18H18FN5S2 — CID 17464732

IUPAC3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1Nc1nn(CN(Cc2cccnc2)C2CC2)c(=S)s1
InChIInChI=1S/C18H18FN5S2/c19-15-5-1-2-6-16(15)21-17-22-24(18(25)26-17)12-23(14-7-8-14)11-13-4-3-9-20-10-13/h1-6,9-10,14H,7-8,11-12H2,(H,21,22)
InChIKeyTWLHIYCTKJMQMN-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.57
Rot. Bonds7

About 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione

3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 17464732) has the molecular formula C18H18FN5S2 and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
PubChem CID17464732
Molecular FormulaC18H18FN5S2
Molecular Weight387.51 g/mol
Exact Mass387.10
IUPAC Name3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1Nc1nn(CN(Cc2cccnc2)C2CC2)c(=S)s1
InChIInChI=1S/C18H18FN5S2/c19-15-5-1-2-6-16(15)21-17-22-24(18(25)26-17)12-23(14-7-8-14)11-13-4-3-9-20-10-13/h1-6,9-10,14H,7-8,11-12H2,(H,21,22)
InChIKeyTWLHIYCTKJMQMN-UHFFFAOYSA-N
XLogP4.57
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione (CID 17464732) is 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is Fc1ccccc1Nc1nn(CN(Cc2cccnc2)C2CC2)c(=S)s1.
What is the InChIKey of 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is TWLHIYCTKJMQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5S2/c19-15-5-1-2-6-16(15)21-17-22-24(18(25)26-17)12-23(14-7-8-14)11-13-4-3-9-20-10-13/h1-6,9-10,14H,7-8,11-12H2,(H,21,22).
What are the key properties of 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione?
3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 387.51 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(pyridin-3-ylmethyl)amino]methyl]-5-(2-fluoroanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 17464732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).