3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

C14H14FN3S2 — CID 62378549

IUPAC3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1nc(C)c(C(C)n2c(=S)[nH]c3ccc(F)cc32)s1
InChIInChI=1S/C14H14FN3S2/c1-7-13(20-9(3)16-7)8(2)18-12-6-10(15)4-5-11(12)17-14(18)19/h4-6,8H,1-3H3,(H,17,19)
InChIKeyKOGICLBFZXQAES-UHFFFAOYSA-N
MW307.42 g/mol
LogP4.52
Rot. Bonds2

About 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione

3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 62378549) has the molecular formula C14H14FN3S2 and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID62378549
Molecular FormulaC14H14FN3S2
Molecular Weight307.42 g/mol
Exact Mass307.06
IUPAC Name3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCc1nc(C)c(C(C)n2c(=S)[nH]c3ccc(F)cc32)s1
InChIInChI=1S/C14H14FN3S2/c1-7-13(20-9(3)16-7)8(2)18-12-6-10(15)4-5-11(12)17-14(18)19/h4-6,8H,1-3H3,(H,17,19)
InChIKeyKOGICLBFZXQAES-UHFFFAOYSA-N
XLogP4.52
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.52
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 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione (CID 62378549) is 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is Cc1nc(C)c(C(C)n2c(=S)[nH]c3ccc(F)cc32)s1.
What is the InChIKey of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is KOGICLBFZXQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S2/c1-7-13(20-9(3)16-7)8(2)18-12-6-10(15)4-5-11(12)17-14(18)19/h4-6,8H,1-3H3,(H,17,19).
What are the key properties of 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione?
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 307.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 62378549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).