2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C16H21N3OS — CID 115995801

IUPAC2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNC(CC)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C16H21N3OS/c1-3-10-17-13(4-2)12-7-5-6-8-14(12)21-16-18-11-9-15(20)19-16/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeyWQYVLXSEHOPZQE-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.37
Rot. Bonds7

About 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 115995801) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID115995801
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCCNC(CC)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C16H21N3OS/c1-3-10-17-13(4-2)12-7-5-6-8-14(12)21-16-18-11-9-15(20)19-16/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,18,19,20)
InChIKeyWQYVLXSEHOPZQE-UHFFFAOYSA-N
XLogP3.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
N-ethyl-1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]propan-1-amine
CID 107780572
1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995796
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-propylpropan-1-amine
CID 115995903
1-(2-butylsulfanylphenyl)-N-propylpropan-1-amine
CID 112678605
4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-2-(propylamino)butanamide
CID 63034632
1-[2-(1H-imidazol-2-ylsulfanyl)phenyl]-N-methylpropan-1-amine
CID 107780626
1-[2-(3-methylbutylsulfanyl)phenyl]-N-propylpropan-1-amine
CID 107750878
2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
CID 64611357

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 115995801) is 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one is CCCNC(CC)c1ccccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WQYVLXSEHOPZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-10-17-13(4-2)12-7-5-6-8-14(12)21-16-18-11-9-15(20)19-16/h5-9,11,13,17H,3-4,10H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 303.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 115995801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).