4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine

C13H13F2N3S — CID 103360173

IUPAC4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCc2ccc(F)c(F)c2)c1C1CC1
InChIInChI=1S/C13H13F2N3S/c14-9-4-1-7(5-10(9)15)6-17-13-11(8-2-3-8)12(16)18-19-13/h1,4-5,8,17H,2-3,6H2,(H2,16,18)
InChIKeyCJNATTWRYNXADA-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.49
Rot. Bonds4

About 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine

4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine (PubChem CID 103360173) has the molecular formula C13H13F2N3S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine
PubChem CID103360173
Molecular FormulaC13H13F2N3S
Molecular Weight281.33 g/mol
Exact Mass281.08
IUPAC Name4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine
SMILESNc1nsc(NCc2ccc(F)c(F)c2)c1C1CC1
InChIInChI=1S/C13H13F2N3S/c14-9-4-1-7(5-10(9)15)6-17-13-11(8-2-3-8)12(16)18-19-13/h1,4-5,8,17H,2-3,6H2,(H2,16,18)
InChIKeyCJNATTWRYNXADA-UHFFFAOYSA-N
XLogP3.49
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine (CID 103360173) is 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine is Nc1nsc(NCc2ccc(F)c(F)c2)c1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?
The InChIKey is CJNATTWRYNXADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3S/c14-9-4-1-7(5-10(9)15)6-17-13-11(8-2-3-8)12(16)18-19-13/h1,4-5,8,17H,2-3,6H2,(H2,16,18).
What are the key properties of 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine?
4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine has a molecular weight of 281.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-N-[(3,4-difluorophenyl)methyl]-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103360173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).