1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea

C15H15N3OS — CID 7341627

IUPAC1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea
SMILESC[C@@H](NC(=O)NC(=S)c1cccnc1)c1ccccc1
InChIInChI=1S/C15H15N3OS/c1-11(12-6-3-2-4-7-12)17-15(19)18-14(20)13-8-5-9-16-10-13/h2-11H,1H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyMBTJDXSFBXMSBD-LLVKDONJSA-N
MW285.37 g/mol
LogP2.82
Rot. Bonds3

About 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea

1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea (PubChem CID 7341627) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea
PubChem CID7341627
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea
SMILESC[C@@H](NC(=O)NC(=S)c1cccnc1)c1ccccc1
InChIInChI=1S/C15H15N3OS/c1-11(12-6-3-2-4-7-12)17-15(19)18-14(20)13-8-5-9-16-10-13/h2-11H,1H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyMBTJDXSFBXMSBD-LLVKDONJSA-N
XLogP2.82
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.82
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

pyridine-3-carbothioylcarbamic acid
CID 123277639
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
N-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]pyridine-3-carboxamide
CID 166223531
N-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]pyridine-3-carboxamide
CID 95935601
1-(1-phenylethyl)-3-prop-1-en-2-ylurea
CID 108910190
2,2-dimethyl-N-(1-pyridin-3-ylethyl)propanamide
CID 60717480
2-hydroxy-N-(1-pyridin-3-ylethyl)benzamide
CID 43419974
3-(1-pyridin-3-ylethylcarbamoyl)benzoic acid
CID 43523910
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea?
The IUPAC name of 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea (CID 7341627) is 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea.
What is the SMILES notation for 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea?
The canonical SMILES for 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea is C[C@@H](NC(=O)NC(=S)c1cccnc1)c1ccccc1.
What is the InChIKey of 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea?
The InChIKey is MBTJDXSFBXMSBD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-11(12-6-3-2-4-7-12)17-15(19)18-14(20)13-8-5-9-16-10-13/h2-11H,1H3,(H2,17,18,19,20)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea?
1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea has a molecular weight of 285.37 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-phenylethyl]-3-(pyridine-3-carbothioyl)urea is sourced from PubChem (CID 7341627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).