N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide

C30H23F3N4O2S — CID 127038398

IUPACN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N4O2S/c1-18-6-13-22(16-24(18)27-35-25-4-2-3-5-26(25)36-27)34-29(40)37-28(38)20-9-14-23(15-10-20)39-17-19-7-11-21(12-8-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,40)
InChIKeyUOMXCKXSZKFXHJ-UHFFFAOYSA-N
MW560.60 g/mol
LogP7.26
Rot. Bonds6

About N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide

N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide (PubChem CID 127038398) has the molecular formula C30H23F3N4O2S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
PubChem CID127038398
Molecular FormulaC30H23F3N4O2S
Molecular Weight560.60 g/mol
Exact Mass560.15
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N4O2S/c1-18-6-13-22(16-24(18)27-35-25-4-2-3-5-26(25)36-27)34-29(40)37-28(38)20-9-14-23(15-10-20)39-17-19-7-11-21(12-8-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,40)
InChIKeyUOMXCKXSZKFXHJ-UHFFFAOYSA-N
XLogP7.26
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 57.26
H-Bond Donors ≤ 53
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 N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide (CID 127038398) is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The InChIKey is UOMXCKXSZKFXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O2S/c1-18-6-13-22(16-24(18)27-35-25-4-2-3-5-26(25)36-27)34-29(40)37-28(38)20-9-14-23(15-10-20)39-17-19-7-11-21(12-8-19)30(31,32)33/h2-16H,17H2,1H3,(H,35,36)(H2,34,37,38,40).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide has a molecular weight of 560.60 g/mol, XLogP of 7.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide is sourced from PubChem (CID 127038398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).