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

C29H23FN4O2S — CID 127039429

IUPACN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H23FN4O2S/c1-18-10-13-21(16-23(18)27-32-25-8-4-5-9-26(25)33-27)31-29(37)34-28(35)19-11-14-22(15-12-19)36-17-20-6-2-3-7-24(20)30/h2-16H,17H2,1H3,(H,32,33)(H2,31,34,35,37)
InChIKeyATADCUFMPHNFOW-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.38
Rot. Bonds6

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

N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide (PubChem CID 127039429) has the molecular formula C29H23FN4O2S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide
PubChem CID127039429
Molecular FormulaC29H23FN4O2S
Molecular Weight510.59 g/mol
Exact Mass510.15
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C29H23FN4O2S/c1-18-10-13-21(16-23(18)27-32-25-8-4-5-9-26(25)33-27)31-29(37)34-28(35)19-11-14-22(15-12-19)36-17-20-6-2-3-7-24(20)30/h2-16H,17H2,1H3,(H,32,33)(H2,31,34,35,37)
InChIKeyATADCUFMPHNFOW-UHFFFAOYSA-N
XLogP6.38
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.38
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-[(2-fluorophenyl)methoxy]benzamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide (CID 127039429) is N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide is Cc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3F)cc2)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide?
The InChIKey is ATADCUFMPHNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2S/c1-18-10-13-21(16-23(18)27-32-25-8-4-5-9-26(25)33-27)31-29(37)34-28(35)19-11-14-22(15-12-19)36-17-20-6-2-3-7-24(20)30/h2-16H,17H2,1H3,(H,32,33)(H2,31,34,35,37).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide?
N-[[3-(1H-benzimidazol-2-yl)-4-methylphenyl]carbamothioyl]-4-[(2-fluorophenyl)methoxy]benzamide has a molecular weight of 510.59 g/mol, XLogP of 6.38, 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-[(2-fluorophenyl)methoxy]benzamide is sourced from PubChem (CID 127039429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).