1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea

C15H14F3N7OS2 — CID 91045483

IUPAC1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea
SMILESCN(C(=O)Nc1ccc2c(c1)NC(c1cscn1)N2)C1NN=C(C(F)(F)F)S1
InChIInChI=1S/C15H14F3N7OS2/c1-25(14-24-23-12(28-14)15(16,17)18)13(26)20-7-2-3-8-9(4-7)22-11(21-8)10-5-27-6-19-10/h2-6,11,14,21-22,24H,1H3,(H,20,26)
InChIKeyLXIROHUIWKYPRU-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.64
Rot. Bonds3

About 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea

1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea (PubChem CID 91045483) has the molecular formula C15H14F3N7OS2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea
PubChem CID91045483
Molecular FormulaC15H14F3N7OS2
Molecular Weight429.45 g/mol
Exact Mass429.07
IUPAC Name1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea
SMILESCN(C(=O)Nc1ccc2c(c1)NC(c1cscn1)N2)C1NN=C(C(F)(F)F)S1
InChIInChI=1S/C15H14F3N7OS2/c1-25(14-24-23-12(28-14)15(16,17)18)13(26)20-7-2-3-8-9(4-7)22-11(21-8)10-5-27-6-19-10/h2-6,11,14,21-22,24H,1H3,(H,20,26)
InChIKeyLXIROHUIWKYPRU-UHFFFAOYSA-N
XLogP3.64
TPSA93.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea (CID 91045483) is 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea is CN(C(=O)Nc1ccc2c(c1)NC(c1cscn1)N2)C1NN=C(C(F)(F)F)S1.
What is the InChIKey of 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LXIROHUIWKYPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N7OS2/c1-25(14-24-23-12(28-14)15(16,17)18)13(26)20-7-2-3-8-9(4-7)22-11(21-8)10-5-27-6-19-10/h2-6,11,14,21-22,24H,1H3,(H,20,26).
What are the key properties of 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea?
1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 429.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1,3-thiazol-4-yl)-2,3-dihydro-1H-benzimidazol-5-yl]-1-[5-(trifluoromethyl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 91045483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).