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

C20H22N4O3S — CID 8683821

IUPAC1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1cccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H22N4O3S/c1-12-8-9-15(10-13(12)2)21-18(28)23-24-17(25)20(3,22-19(24)26)14-6-5-7-16(11-14)27-4/h5-11H,1-4H3,(H,22,26)(H2,21,23,28)/t20-/m0/s1
InChIKeyLDCDYMRPKVWGRT-FQEVSTJZSA-N
MW398.49 g/mol
LogP2.98
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (PubChem CID 8683821) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
PubChem CID8683821
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1cccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C20H22N4O3S/c1-12-8-9-15(10-13(12)2)21-18(28)23-24-17(25)20(3,22-19(24)26)14-6-5-7-16(11-14)27-4/h5-11H,1-4H3,(H,22,26)(H2,21,23,28)/t20-/m0/s1
InChIKeyLDCDYMRPKVWGRT-FQEVSTJZSA-N
XLogP2.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(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-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8789006
2-[[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 55437036
1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8788983
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 41013708
6-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-6-oxohexanoic acid
CID 167773553
2-(2-methoxyphenoxy)-N-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8503517
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 51559695
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 41118340
N-[(3,4-dimethylphenyl)carbamothioyl]-2-(3-methoxyphenoxy)acetamide
CID 3877671

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (CID 8683821) is 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is COc1cccc([C@]2(C)NC(=O)N(NC(=S)Nc3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The InChIKey is LDCDYMRPKVWGRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-8-9-15(10-13(12)2)21-18(28)23-24-17(25)20(3,22-19(24)26)14-6-5-7-16(11-14)27-4/h5-11H,1-4H3,(H,22,26)(H2,21,23,28)/t20-/m0/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea has a molecular weight of 398.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is sourced from PubChem (CID 8683821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).