1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea

C21H21N5O3S — CID 3696348

IUPAC1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
SMILESCCC(=NNC(=S)Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O3S/c1-2-16(24-25-20(30)22-15-11-7-4-8-12-15)17-18(27)23-21(29)26(19(17)28)13-14-9-5-3-6-10-14/h3-12,28H,2,13H2,1H3,(H2,22,25,30)(H,23,27,29)
InChIKeySIDVGFKUKIWSAC-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.39
Rot. Bonds6

About 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea

1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea (PubChem CID 3696348) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
PubChem CID3696348
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
SMILESCCC(=NNC(=S)Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O3S/c1-2-16(24-25-20(30)22-15-11-7-4-8-12-15)17-18(27)23-21(29)26(19(17)28)13-14-9-5-3-6-10-14/h3-12,28H,2,13H2,1H3,(H2,22,25,30)(H,23,27,29)
InChIKeySIDVGFKUKIWSAC-UHFFFAOYSA-N
XLogP2.39
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 5141976
1-[(E)-1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylthiourea
CID 135606334
N-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 3540557
1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3703478
1-benzyl-5-[(E)-C-ethyl-N-(naphthalen-1-ylamino)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135685287
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059
1-benzyl-5-[N-[(2R)-5-(diethylamino)pentan-2-yl]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 136916298
1-benzyl-5-[C-ethyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3812444
1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylurea
CID 3593686
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
1-benzyl-6-hydroxy-2,4-dioxo-N-(2-oxopropyl)pyrimidine-5-carboxamide
CID 122606857

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea (CID 3696348) is 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea is CCC(=NNC(=S)Nc1ccccc1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The InChIKey is SIDVGFKUKIWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-2-16(24-25-20(30)22-15-11-7-4-8-12-15)17-18(27)23-21(29)26(19(17)28)13-14-9-5-3-6-10-14/h3-12,28H,2,13H2,1H3,(H2,22,25,30)(H,23,27,29).
What are the key properties of 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea has a molecular weight of 423.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3696348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).