1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea

C15H15N3OS — CID 970859

IUPAC1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2cccnc2)c1
InChIInChI=1S/C15H15N3OS/c1-11(19)13-5-2-6-14(8-13)18-15(20)17-10-12-4-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyKWXJBXKMZFDFJU-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.77
Rot. Bonds4

About 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 970859) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID970859
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESCC(=O)c1cccc(NC(=S)NCc2cccnc2)c1
InChIInChI=1S/C15H15N3OS/c1-11(19)13-5-2-6-14(8-13)18-15(20)17-10-12-4-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeyKWXJBXKMZFDFJU-UHFFFAOYSA-N
XLogP2.77
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
5-N-(3-acetylphenyl)-3-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106065
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-(3-acetylphenyl)-3-pyridin-3-ylpropanamide
CID 9209643
3-N-(4-acetylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055137
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(3-acetylphenyl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610364
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
CID 940583
2-(3-acetylphenyl)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 117089751
N-(3-acetylphenyl)-2-methyl-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109371046

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 970859) is 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea is CC(=O)c1cccc(NC(=S)NCc2cccnc2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is KWXJBXKMZFDFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11(19)13-5-2-6-14(8-13)18-15(20)17-10-12-4-3-7-16-9-12/h2-9H,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 285.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 970859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).