1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea

C18H21N5O2S2 — CID 4551023

IUPAC1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=S)n(C2CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H21N5O2S2/c24-15-14(11-19-22-17(26)20-12-7-3-1-4-8-12)16(25)23(18(27)21-15)13-9-5-2-6-10-13/h1,3-4,7-8,11,13,25H,2,5-6,9-10H2,(H2,20,22,26)(H,21,24,27)
InChIKeyXWLQTHVNFAUSJV-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.44
Rot. Bonds4

About 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea

1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea (PubChem CID 4551023) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
PubChem CID4551023
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=S)n(C2CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H21N5O2S2/c24-15-14(11-19-22-17(26)20-12-7-3-1-4-8-12)16(25)23(18(27)21-15)13-9-5-2-6-10-13/h1,3-4,7-8,11,13,25H,2,5-6,9-10H2,(H2,20,22,26)(H,21,24,27)
InChIKeyXWLQTHVNFAUSJV-UHFFFAOYSA-N
XLogP3.44
TPSA94.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.44
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-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 3768498
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
1-[1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]-3-phenylthiourea
CID 3703478
1-cyclopropyl-6-hydroxy-5-[(E)-(naphthalen-1-ylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 135420790
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
1-cycloheptyl-6-hydroxy-5-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]pyrimidine-2,4-dione
CID 135715871
5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-cyclohexyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402781
1-cyclohexyl-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135420800
N-[(E)-(1-cyclopropyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]heptanamide
CID 135473985
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea (CID 4551023) is 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea is O=c1[nH]c(=S)n(C2CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is XWLQTHVNFAUSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c24-15-14(11-19-22-17(26)20-12-7-3-1-4-8-12)16(25)23(18(27)21-15)13-9-5-2-6-10-13/h1,3-4,7-8,11,13,25H,2,5-6,9-10H2,(H2,20,22,26)(H,21,24,27).
What are the key properties of 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea?
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 403.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 4551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).