[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea

C27H28N4O2S — CID 86649617

IUPAC[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C27H28N4O2S/c28-26(34)31-30-25(32)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)33-17-23-3-1-2-14-29-23/h1-3,5-6,8-14,18,22H,4,7,15-17H2,(H,30,32)(H3,28,31,34)
InChIKeyYLPXULNCMMGOSA-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.24
Rot. Bonds6

About [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea

[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea (PubChem CID 86649617) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea.

Molecular Properties

Compound Name[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
PubChem CID86649617
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1
InChIInChI=1S/C27H28N4O2S/c28-26(34)31-30-25(32)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)33-17-23-3-1-2-14-29-23/h1-3,5-6,8-14,18,22H,4,7,15-17H2,(H,30,32)(H3,28,31,34)
InChIKeyYLPXULNCMMGOSA-UHFFFAOYSA-N
XLogP4.24
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea with MolForge

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Related Compounds

N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864463
methyl (2R)-3-hydroxy-2-[[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]propanoate
CID 58095655
N-(1-methylpiperidin-4-yl)-4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66863811
N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58095607
N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864244
2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 58095703
[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]methanol
CID 58095659
3-(dimethylamino)-1-[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
CID 66863751
3-(dimethylamino)-1-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]prop-2-en-1-one
CID 123800423
5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
CID 58095640
azane;2-[[4-[2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 172692287
methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 58095589

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea?
The IUPAC name of [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea (CID 86649617) is [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea.
What is the SMILES notation for [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea?
The canonical SMILES for [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea is NC(=S)NNC(=O)c1ccc(C2(c3ccc(OCc4ccccn4)cc3)CC3CCC2C3)cc1.
What is the InChIKey of [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea?
The InChIKey is YLPXULNCMMGOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c28-26(34)31-30-25(32)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)33-17-23-3-1-2-14-29-23/h1-3,5-6,8-14,18,22H,4,7,15-17H2,(H,30,32)(H3,28,31,34).
What are the key properties of [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea?
[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea has a molecular weight of 472.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea is sourced from PubChem (CID 86649617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).