N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

C24H24N4O2S — CID 11604442

IUPACN-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1N1CCCC1
InChIInChI=1S/C24H24N4O2S/c29-23(21-12-7-13-25-22(21)28-14-4-5-15-28)27-24(31)26-19-10-6-11-20(16-19)30-17-18-8-2-1-3-9-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,26,27,29,31)
InChIKeyCORGAEYFFJNYEJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.39
Rot. Bonds6

About N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide

N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (PubChem CID 11604442) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
PubChem CID11604442
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1N1CCCC1
InChIInChI=1S/C24H24N4O2S/c29-23(21-12-7-13-25-22(21)28-14-4-5-15-28)27-24(31)26-19-10-6-11-20(16-19)30-17-18-8-2-1-3-9-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,26,27,29,31)
InChIKeyCORGAEYFFJNYEJ-UHFFFAOYSA-N
XLogP4.39
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide (CID 11604442) is N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1N1CCCC1.
What is the InChIKey of N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
The InChIKey is CORGAEYFFJNYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c29-23(21-12-7-13-25-22(21)28-14-4-5-15-28)27-24(31)26-19-10-6-11-20(16-19)30-17-18-8-2-1-3-9-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,26,27,29,31).
What are the key properties of N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide?
N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 11604442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).