N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

C23H17N5O2S — CID 25174029

IUPACN-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Oc2ccccc2)c1)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C23H17N5O2S/c29-22(17-9-16(11-24-12-17)18-13-25-15-26-14-18)28-23(31)27-19-5-4-8-21(10-19)30-20-6-2-1-3-7-20/h1-15H,(H2,27,28,29,31)
InChIKeyMNIJNVUWYKHGMZ-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.46
Rot. Bonds5

About N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide

N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (PubChem CID 25174029) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
PubChem CID25174029
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC NameN-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Oc2ccccc2)c1)c1cncc(-c2cncnc2)c1
InChIInChI=1S/C23H17N5O2S/c29-22(17-9-16(11-24-12-17)18-13-25-15-26-14-18)28-23(31)27-19-5-4-8-21(10-19)30-20-6-2-1-3-7-20/h1-15H,(H2,27,28,29,31)
InChIKeyMNIJNVUWYKHGMZ-UHFFFAOYSA-N
XLogP4.46
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700786
N-(3-ethoxyphenyl)-5-phenylpyridine-3-carboxamide
CID 174738828
N-[3-(difluoromethoxy)phenyl]-5-phenylpyridine-3-carboxamide
CID 174628040
3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
CID 142899413
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
5-bromo-N-[(3-hydroxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1016571
N,5-diphenylpyridine-3-carboxamide
CID 110683714
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
3-bromo-4-methoxy-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123662
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The IUPAC name of N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide (CID 25174029) is N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The canonical SMILES for N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is O=C(NC(=S)Nc1cccc(Oc2ccccc2)c1)c1cncc(-c2cncnc2)c1.
What is the InChIKey of N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
The InChIKey is MNIJNVUWYKHGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c29-22(17-9-16(11-24-12-17)18-13-25-15-26-14-18)28-23(31)27-19-5-4-8-21(10-19)30-20-6-2-1-3-7-20/h1-15H,(H2,27,28,29,31).
What are the key properties of N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide?
N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide is sourced from PubChem (CID 25174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).