1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione

C16H21N3O2S — CID 143904449

IUPAC1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione
SMILESCCC(NSCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-2-14(13-7-4-3-5-8-13)18-22-12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21)
InChIKeyJKVZQRBFWMTLBE-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.32
Rot. Bonds8

About 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione

1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione (PubChem CID 143904449) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione
PubChem CID143904449
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione
SMILESCCC(NSCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H21N3O2S/c1-2-14(13-7-4-3-5-8-13)18-22-12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21)
InChIKeyJKVZQRBFWMTLBE-UHFFFAOYSA-N
XLogP2.32
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[(1S)-1-phenylethyl]hydrazinyl]propyl]pyrimidine-2,4-dione
CID 142399923
3-(2,4-dioxopyrimidin-1-yl)-N-[(1S)-1-phenylethyl]propane-1-sulfinamide
CID 135219919
1-[2-[(3-methyl-2-phenylbutyl)amino]ethyl]pyrimidine-2,4-dione
CID 154769752
1-butylpyrimidine-2,4-dione;methanol;palladium
CID 178051996
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-phenylacetate
CID 108801666
3-(2,4-dioxopyrimidin-1-yl)-N-methoxy-N-[(1R)-1-phenylethyl]propane-1-sulfonamide
CID 44544654
1-[5-[2-[1-[3-(cyclopropylmethoxy)phenyl]propyl]hydrazinyl]pentyl]pyrimidine-2,4-dione
CID 142399595
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
CID 170124569
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]-3-(2,4-dioxopyrimidin-1-yl)propane-1-sulfonamide
CID 53232935
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 63810428

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione (CID 143904449) is 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione is CCC(NSCCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione?
The InChIKey is JKVZQRBFWMTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-14(13-7-4-3-5-8-13)18-22-12-6-10-19-11-9-15(20)17-16(19)21/h3-5,7-9,11,14,18H,2,6,10,12H2,1H3,(H,17,20,21).
What are the key properties of 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione?
1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione has a molecular weight of 319.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-phenylpropylamino)sulfanylpropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 143904449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).