1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

C17H14F3N5O2S — CID 4653741

IUPAC1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CSc1nc2ccccc2[nH]1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)10-4-3-5-11(8-10)21-15(27)25-24-14(26)9-28-16-22-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,22,23)(H,24,26)(H2,21,25,27)
InChIKeyHIBHMJYCZIUHBP-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.53
Rot. Bonds4

About 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4653741) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4653741
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(CSc1nc2ccccc2[nH]1)NNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)10-4-3-5-11(8-10)21-15(27)25-24-14(26)9-28-16-22-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,22,23)(H,24,26)(H2,21,25,27)
InChIKeyHIBHMJYCZIUHBP-UHFFFAOYSA-N
XLogP3.53
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-chlorophenyl)sulfanylacetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 134112085
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
2-(3-oxo-4H-quinoxalin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3323158
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2906148
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2234072
2-(1H-benzimidazol-2-ylsulfanyl)-N'-(3-fluorophenyl)sulfonylacetohydrazide
CID 8505393
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865120
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[1-(4-fluorophenyl)ethenyl]acetohydrazide
CID 5187301
2-quinolin-2-ylsulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1278675

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 4653741) is 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is O=C(CSc1nc2ccccc2[nH]1)NNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HIBHMJYCZIUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c18-17(19,20)10-4-3-5-11(8-10)21-15(27)25-24-14(26)9-28-16-22-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,22,23)(H,24,26)(H2,21,25,27).
What are the key properties of 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 409.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4653741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).