methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate

C20H24N4O2S — CID 100572550

IUPACmethyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-26-19(25)15-5-7-16(8-6-15)22-20(27)23-17-9-12-24(13-10-17)14-18-4-2-3-11-21-18/h2-8,11,17H,9-10,12-14H2,1H3,(H2,22,23,27)
InChIKeyOMBXOZJHWGLOMC-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.82
Rot. Bonds5

About methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate

methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate (PubChem CID 100572550) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
PubChem CID100572550
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Namemethyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C20H24N4O2S/c1-26-19(25)15-5-7-16(8-6-15)22-20(27)23-17-9-12-24(13-10-17)14-18-4-2-3-11-21-18/h2-8,11,17H,9-10,12-14H2,1H3,(H2,22,23,27)
InChIKeyOMBXOZJHWGLOMC-UHFFFAOYSA-N
XLogP2.82
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate with MolForge

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Related Compounds

1-(4-anilinophenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572511
1-cyclopentyl-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572605
4-(2-methylpropanoylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858736
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
1-(3-bromo-4-methylphenyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 78889744
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
2-(4-acetamidophenyl)sulfanyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]propanamide
CID 55858867
2-(cyclopropylmethylamino)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 119901369
4-(difluoromethoxy)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 47058915
4-(4-methylpiperidin-1-yl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 46977137
N'-(4-acetamidophenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887250
4-propan-2-ylsulfonyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 55858737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate (CID 100572550) is methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate?
The InChIKey is OMBXOZJHWGLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-26-19(25)15-5-7-16(8-6-15)22-20(27)23-17-9-12-24(13-10-17)14-18-4-2-3-11-21-18/h2-8,11,17H,9-10,12-14H2,1H3,(H2,22,23,27).
What are the key properties of methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate?
methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate has a molecular weight of 384.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100572550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).