N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide

C34H30N8O2S2 — CID 102451576

IUPACN-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(CN(Cc2ccccn2)Cc2cccc(NC(=S)NC(=O)c3ccccc3)n2)n1)c1ccccc1
InChIInChI=1S/C34H30N8O2S2/c43-31(24-11-3-1-4-12-24)40-33(45)38-29-18-9-16-27(36-29)22-42(21-26-15-7-8-20-35-26)23-28-17-10-19-30(37-28)39-34(46)41-32(44)25-13-5-2-6-14-25/h1-20H,21-23H2,(H2,36,38,40,43,45)(H2,37,39,41,44,46)
InChIKeyPEOKSGGBJSOJOG-UHFFFAOYSA-N
MW646.80 g/mol
LogP5.33
Rot. Bonds10

About N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide

N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide (PubChem CID 102451576) has the molecular formula C34H30N8O2S2 and a molecular weight of 646.80 g/mol. Its IUPAC name is N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide
PubChem CID102451576
Molecular FormulaC34H30N8O2S2
Molecular Weight646.80 g/mol
Exact Mass646.19
IUPAC NameN-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(CN(Cc2ccccn2)Cc2cccc(NC(=S)NC(=O)c3ccccc3)n2)n1)c1ccccc1
InChIInChI=1S/C34H30N8O2S2/c43-31(24-11-3-1-4-12-24)40-33(45)38-29-18-9-16-27(36-29)22-42(21-26-15-7-8-20-35-26)23-28-17-10-19-30(37-28)39-34(46)41-32(44)25-13-5-2-6-14-25/h1-20H,21-23H2,(H2,36,38,40,43,45)(H2,37,39,41,44,46)
InChIKeyPEOKSGGBJSOJOG-UHFFFAOYSA-N
XLogP5.33
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxy-N-(pyridin-2-ylcarbamothioyl)benzamide
CID 17099472
N-benzyl-6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 102314096
N-[6-(hydroxymethyl)-2-pyridinyl]benzamide
CID 82343745
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 57459973
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880
4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 880481
N-[6-[[[3-[4-(1,3-dioxoisoindol-2-yl)butoxy]-5-[[[6-[(4-fluorobenzoyl)amino]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-4-fluorobenzamide
CID 162509957
N-[6-[[2-ethylsulfanylethyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2,2-dimethylpropanamide;lead(2+);dinitrate
CID 139140239
argon;N-[(4-butyl-2-pyridinyl)carbamothioyl]benzamide
CID 170549225
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide?
The IUPAC name of N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide (CID 102451576) is N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(CN(Cc2ccccn2)Cc2cccc(NC(=S)NC(=O)c3ccccc3)n2)n1)c1ccccc1.
What is the InChIKey of N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide?
The InChIKey is PEOKSGGBJSOJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N8O2S2/c43-31(24-11-3-1-4-12-24)40-33(45)38-29-18-9-16-27(36-29)22-42(21-26-15-7-8-20-35-26)23-28-17-10-19-30(37-28)39-34(46)41-32(44)25-13-5-2-6-14-25/h1-20H,21-23H2,(H2,36,38,40,43,45)(H2,37,39,41,44,46).
What are the key properties of N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide?
N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide has a molecular weight of 646.80 g/mol, XLogP of 5.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[[6-(benzoylcarbamothioylamino)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 102451576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).