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

C17H22N4O4S — CID 8788983

IUPAC1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc([C@]2(C)NC(=O)N(NC(=S)NC[C@H]3CCCO3)C2=O)c1
InChIInChI=1S/C17H22N4O4S/c1-17(11-5-3-6-12(9-11)24-2)14(22)21(16(23)19-17)20-15(26)18-10-13-7-4-8-25-13/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m1/s1
InChIKeyGCKYMJIDLNRVRO-DYVFJYSZSA-N
MW378.45 g/mol
LogP1.02
Rot. Bonds5

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

1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8788983) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8788983
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc([C@]2(C)NC(=O)N(NC(=S)NC[C@H]3CCCO3)C2=O)c1
InChIInChI=1S/C17H22N4O4S/c1-17(11-5-3-6-12(9-11)24-2)14(22)21(16(23)19-17)20-15(26)18-10-13-7-4-8-25-13/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m1/s1
InChIKeyGCKYMJIDLNRVRO-DYVFJYSZSA-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-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8766809
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8788971
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-prop-2-enylthiourea
CID 8788892
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 41013708
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27518750
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 138044244
1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8654794
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-(oxolan-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 53011193

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8788983) is 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cccc([C@]2(C)NC(=O)N(NC(=S)NC[C@H]3CCCO3)C2=O)c1.
What is the InChIKey of 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is GCKYMJIDLNRVRO-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(11-5-3-6-12(9-11)24-2)14(22)21(16(23)19-17)20-15(26)18-10-13-7-4-8-25-13/h3,5-6,9,13H,4,7-8,10H2,1-2H3,(H,19,23)(H2,18,20,26)/t13-,17+/m1/s1.
What are the key properties of 1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-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-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8788983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).