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

C20H23N5O2S2 — CID 3768498

IUPAC1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H23N5O2S2/c26-17-16(13-21-24-19(28)22-15-9-5-2-6-10-15)18(27)25(20(29)23-17)12-11-14-7-3-1-4-8-14/h2,5-7,9-10,13,27H,1,3-4,8,11-12H2,(H2,22,24,28)(H,23,26,29)
InChIKeyBEXCXPFZLSTBEV-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.82
Rot. Bonds6

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

1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea (PubChem CID 3768498) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
PubChem CID3768498
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
SMILESO=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1
InChIInChI=1S/C20H23N5O2S2/c26-17-16(13-21-24-19(28)22-15-9-5-2-6-10-15)18(27)25(20(29)23-17)12-11-14-7-3-1-4-8-14/h2,5-7,9-10,13,27H,1,3-4,8,11-12H2,(H2,22,24,28)(H,23,26,29)
InChIKeyBEXCXPFZLSTBEV-UHFFFAOYSA-N
XLogP3.82
TPSA94.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(2-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 3629953
N-[(E)-[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzamide
CID 135473969
1-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-phenylthiourea
CID 4551023
1-[2-(cyclohexen-1-yl)ethyl]-5-[3-(dimethylamino)propyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 4601983
1-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135481406
1-[(E)-[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135821883
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[(phenylhydrazinylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 3733071
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
CID 665850
1-[(E)-[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylthiourea
CID 135679603
2-hydroxy-N-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 1415643
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-(morpholin-4-yliminomethyl)pyrimidine-2,4-dione
CID 1399658

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea (CID 3768498) is 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea is O=c1[nH]c(=S)n(CCC2=CCCCC2)c(O)c1C=NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
The InChIKey is BEXCXPFZLSTBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c26-17-16(13-21-24-19(28)22-15-9-5-2-6-10-15)18(27)25(20(29)23-17)12-11-14-7-3-1-4-8-14/h2,5-7,9-10,13,27H,1,3-4,8,11-12H2,(H2,22,24,28)(H,23,26,29).
What are the key properties of 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea?
1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea has a molecular weight of 429.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 3768498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).