1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea

C12H13F2N5O2S — CID 86835783

IUPAC1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C12H13F2N5O2S/c1-15-11(21)18-17-9(20)6-19-8-5-3-2-4-7(8)16-12(19)22-10(13)14/h2-5,10H,6H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyHBVVOTLORFLDLO-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.31
Rot. Bonds4

About 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea

1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea (PubChem CID 86835783) has the molecular formula C12H13F2N5O2S and a molecular weight of 329.33 g/mol. Its IUPAC name is 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
PubChem CID86835783
Molecular FormulaC12H13F2N5O2S
Molecular Weight329.33 g/mol
Exact Mass329.08
IUPAC Name1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)Cn1c(SC(F)F)nc2ccccc21
InChIInChI=1S/C12H13F2N5O2S/c1-15-11(21)18-17-9(20)6-19-8-5-3-2-4-7(8)16-12(19)22-10(13)14/h2-5,10H,6H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyHBVVOTLORFLDLO-UHFFFAOYSA-N
XLogP1.31
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-N-ethylacetamide
CID 86908094
N'-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 26311908
N'-[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 55405766
N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
CID 46543245
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 75479114
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 39953718
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 51238043
N-[2-(difluoromethoxy)phenyl]-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
CID 78816234
2-[2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]acetamide
CID 55729502
methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
CID 55406136
N-(4-chloro-2-methylphenyl)-2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetamide
CID 26703232
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56569606

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea?
The IUPAC name of 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea (CID 86835783) is 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea?
The canonical SMILES for 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea is CNC(=O)NNC(=O)Cn1c(SC(F)F)nc2ccccc21.
What is the InChIKey of 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea?
The InChIKey is HBVVOTLORFLDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2S/c1-15-11(21)18-17-9(20)6-19-8-5-3-2-4-7(8)16-12(19)22-10(13)14/h2-5,10H,6H2,1H3,(H,17,20)(H2,15,18,21).
What are the key properties of 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea?
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea has a molecular weight of 329.33 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea is sourced from PubChem (CID 86835783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).