5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione

C16H21FN2S2 — CID 21394594

IUPAC5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
SMILESCCC(CC)(CN)c1sc(=S)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H21FN2S2/c1-4-16(5-2,10-18)14-13(19(3)15(20)21-14)11-6-8-12(17)9-7-11/h6-9H,4-5,10,18H2,1-3H3
InChIKeyKYASFULGAKKQHA-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.64
Rot. Bonds5

About 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione

5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione (PubChem CID 21394594) has the molecular formula C16H21FN2S2 and a molecular weight of 324.49 g/mol. Its IUPAC name is 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
PubChem CID21394594
Molecular FormulaC16H21FN2S2
Molecular Weight324.49 g/mol
Exact Mass324.11
IUPAC Name5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione
SMILESCCC(CC)(CN)c1sc(=S)n(C)c1-c1ccc(F)cc1
InChIInChI=1S/C16H21FN2S2/c1-4-16(5-2,10-18)14-13(19(3)15(20)21-14)11-6-8-12(17)9-7-11/h6-9H,4-5,10,18H2,1-3H3
InChIKeyKYASFULGAKKQHA-UHFFFAOYSA-N
XLogP4.64
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The IUPAC name of 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione (CID 21394594) is 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The canonical SMILES for 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione is CCC(CC)(CN)c1sc(=S)n(C)c1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
The InChIKey is KYASFULGAKKQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S2/c1-4-16(5-2,10-18)14-13(19(3)15(20)21-14)11-6-8-12(17)9-7-11/h6-9H,4-5,10,18H2,1-3H3.
What are the key properties of 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione?
5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione has a molecular weight of 324.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)pentan-3-yl]-4-(4-fluorophenyl)-3-methyl-1,3-thiazole-2-thione is sourced from PubChem (CID 21394594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).