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

C20H20N4O5S — CID 41013708

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1cccc([C@@]2(C)NC(=O)N(NC(=S)NCc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C20H20N4O5S/c1-20(13-4-3-5-14(9-13)27-2)17(25)24(19(26)22-20)23-18(30)21-10-12-6-7-15-16(8-12)29-11-28-15/h3-9H,10-11H2,1-2H3,(H,22,26)(H2,21,23,30)/t20-/m1/s1
InChIKeyIGSOOKSNIGYOBX-HXUWFJFHSA-N
MW428.47 g/mol
LogP1.77
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (PubChem CID 41013708) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
PubChem CID41013708
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCOc1cccc([C@@]2(C)NC(=O)N(NC(=S)NCc3ccc4c(c3)OCO4)C2=O)c1
InChIInChI=1S/C20H20N4O5S/c1-20(13-4-3-5-14(9-13)27-2)17(25)24(19(26)22-20)23-18(30)21-10-12-6-7-15-16(8-12)29-11-28-15/h3-9H,10-11H2,1-2H3,(H,22,26)(H2,21,23,30)/t20-/m1/s1
InChIKeyIGSOOKSNIGYOBX-HXUWFJFHSA-N
XLogP1.77
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17488845
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-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8788983
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(3-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7691995
1-(3,4-dimethylphenyl)-3-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8683821
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8789006
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7692114
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 8924194
6-[[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-6-oxohexanoic acid
CID 167773553
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea (CID 41013708) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is COc1cccc([C@@]2(C)NC(=O)N(NC(=S)NCc3ccc4c(c3)OCO4)C2=O)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
The InChIKey is IGSOOKSNIGYOBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-20(13-4-3-5-14(9-13)27-2)17(25)24(19(26)22-20)23-18(30)21-10-12-6-7-15-16(8-12)29-11-28-15/h3-9H,10-11H2,1-2H3,(H,22,26)(H2,21,23,30)/t20-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea has a molecular weight of 428.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea is sourced from PubChem (CID 41013708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).