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1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine

C16H16F3N5S — CID 143667865

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine
SMILESCCn1c(C(C)NSc2cncnc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3N5S/c1-3-24-14-6-11(16(17,18)19)4-5-13(14)22-15(24)10(2)23-25-12-7-20-9-21-8-12/h4-10,23H,3H2,1-2H3
InChIKeyOWKNRAOZZQCPNP-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.22
Rot. Bonds5

About 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine

1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine (PubChem CID 143667865) has the molecular formula C16H16F3N5S and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine.

Molecular Properties

Compound Name1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine
PubChem CID143667865
Molecular FormulaC16H16F3N5S
Molecular Weight367.40 g/mol
Exact Mass367.11
IUPAC Name1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine
SMILESCCn1c(C(C)NSc2cncnc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H16F3N5S/c1-3-24-14-6-11(16(17,18)19)4-5-13(14)22-15(24)10(2)23-25-12-7-20-9-21-8-12/h4-10,23H,3H2,1-2H3
InChIKeyOWKNRAOZZQCPNP-UHFFFAOYSA-N
XLogP4.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine?
The IUPAC name of 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine (CID 143667865) is 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine.
What is the SMILES notation for 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine?
The canonical SMILES for 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine is CCn1c(C(C)NSc2cncnc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine?
The InChIKey is OWKNRAOZZQCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5S/c1-3-24-14-6-11(16(17,18)19)4-5-13(14)22-15(24)10(2)23-25-12-7-20-9-21-8-12/h4-10,23H,3H2,1-2H3.
What are the key properties of 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine?
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine has a molecular weight of 367.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine is sourced from PubChem (CID 143667865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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