1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H22N4O4S — CID 8766809

IUPAC1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc([C@@]2(C)NC(=O)N(NC(=S)NC[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C17H22N4O4S/c1-17(11-5-7-12(24-2)8-6-11)14(22)21(16(23)19-17)20-15(26)18-10-13-4-3-9-25-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m0/s1
InChIKeyDRTHXUDZEXRMCT-SUMWQHHRSA-N
MW378.45 g/mol
LogP1.02
Rot. Bonds5

About 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8766809) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8766809
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc([C@@]2(C)NC(=O)N(NC(=S)NC[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C17H22N4O4S/c1-17(11-5-7-12(24-2)8-6-11)14(22)21(16(23)19-17)20-15(26)18-10-13-4-3-9-25-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m0/s1
InChIKeyDRTHXUDZEXRMCT-SUMWQHHRSA-N
XLogP1.02
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8788983
1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8766829
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41249583
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
5-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109184994
1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-(4-methoxyphenyl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 97465078
1-(4-methoxyphenyl)-6-oxo-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91945572
6-methoxy-1-(4-methoxyphenyl)-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyridazine-3-carboxamide
CID 95099143

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8766809) is 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc([C@@]2(C)NC(=O)N(NC(=S)NC[C@@H]3CCCO3)C2=O)cc1.
What is the InChIKey of 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is DRTHXUDZEXRMCT-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(11-5-7-12(24-2)8-6-11)14(22)21(16(23)19-17)20-15(26)18-10-13-4-3-9-25-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m0/s1.
What are the key properties of 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 378.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8766809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).