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

C20H25N5O3S — CID 3703478

IUPAC1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
SMILESCCC(=NNC(=S)Nc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S/c1-2-15(23-24-19(29)21-13-9-5-3-6-10-13)16-17(26)22-20(28)25(18(16)27)14-11-7-4-8-12-14/h3,5-6,9-10,14,27H,2,4,7-8,11-12H2,1H3,(H2,21,24,29)(H,22,26,28)
InChIKeyLTYFYUKYOMHOBP-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.85
Rot. Bonds5

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

1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea (PubChem CID 3703478) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
PubChem CID3703478
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
SMILESCCC(=NNC(=S)Nc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S/c1-2-15(23-24-19(29)21-13-9-5-3-6-10-13)16-17(26)22-20(28)25(18(16)27)14-11-7-4-8-12-14/h3,5-6,9-10,14,27H,2,4,7-8,11-12H2,1H3,(H2,21,24,29)(H,22,26,28)
InChIKeyLTYFYUKYOMHOBP-UHFFFAOYSA-N
XLogP2.85
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.85
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-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylurea
CID 3593686
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
1-[1-(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3696348
N-[(E)-1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]pentanamide
CID 135450512
1-cyclohexyl-5-[N-[2-(diethylamino)ethylamino]-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3743763
1-cyclohexyl-5-[(E)-C-ethyl-N-piperidin-1-ylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135821954
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
1-cyclohexyl-5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135493430
1-cycloheptyl-6-hydroxy-5-propanoylpyrimidine-2,4-dione
CID 662685
1-cyclohexyl-6-hydroxy-5-[C-methyl-N-(2-methylanilino)carbonimidoyl]pyrimidine-2,4-dione
CID 4254295
1-[(E)-1-[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]propylideneamino]-3-phenylurea
CID 135822059

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea (CID 3703478) is 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea is CCC(=NNC(=S)Nc1ccccc1)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
The InChIKey is LTYFYUKYOMHOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-15(23-24-19(29)21-13-9-5-3-6-10-13)16-17(26)22-20(28)25(18(16)27)14-11-7-4-8-12-14/h3,5-6,9-10,14,27H,2,4,7-8,11-12H2,1H3,(H2,21,24,29)(H,22,26,28).
What are the key properties of 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea?
1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea has a molecular weight of 415.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3703478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).