4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine

C16H22FN3S — CID 118909336

IUPAC4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
SMILESCCc1cc(F)cc(-c2nc(N)sc2N(C)CC(C)C)c1
InChIInChI=1S/C16H22FN3S/c1-5-11-6-12(8-13(17)7-11)14-15(21-16(18)19-14)20(4)9-10(2)3/h6-8,10H,5,9H2,1-4H3,(H2,18,19)
InChIKeyAKSAKVRBEAWISC-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.19
Rot. Bonds5

About 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine

4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine (PubChem CID 118909336) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine.

Molecular Properties

Compound Name4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
PubChem CID118909336
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine
SMILESCCc1cc(F)cc(-c2nc(N)sc2N(C)CC(C)C)c1
InChIInChI=1S/C16H22FN3S/c1-5-11-6-12(8-13(17)7-11)14-15(21-16(18)19-14)20(4)9-10(2)3/h6-8,10H,5,9H2,1-4H3,(H2,18,19)
InChIKeyAKSAKVRBEAWISC-UHFFFAOYSA-N
XLogP4.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The IUPAC name of 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine (CID 118909336) is 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine.
What is the SMILES notation for 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The canonical SMILES for 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine is CCc1cc(F)cc(-c2nc(N)sc2N(C)CC(C)C)c1.
What is the InChIKey of 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
The InChIKey is AKSAKVRBEAWISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-5-11-6-12(8-13(17)7-11)14-15(21-16(18)19-14)20(4)9-10(2)3/h6-8,10H,5,9H2,1-4H3,(H2,18,19).
What are the key properties of 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine?
4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine has a molecular weight of 307.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-5-fluorophenyl)-5-N-methyl-5-N-(2-methylpropyl)-1,3-thiazole-2,5-diamine is sourced from PubChem (CID 118909336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).