1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea

C19H19N3O3S2 — CID 18893580

IUPAC1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(SC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C19H19N3O3S2/c1-22-17(23)11-16(18(22)24)27-13-9-7-12(8-10-13)20-19(26)21-14-5-3-4-6-15(14)25-2/h3-10,16H,11H2,1-2H3,(H2,20,21,26)
InChIKeyRAWHXZXGHXQYJK-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.35
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea

1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea (PubChem CID 18893580) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea
PubChem CID18893580
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea
SMILESCOc1ccccc1NC(=S)Nc1ccc(SC2CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C19H19N3O3S2/c1-22-17(23)11-16(18(22)24)27-13-9-7-12(8-10-13)20-19(26)21-14-5-3-4-6-15(14)25-2/h3-10,16H,11H2,1-2H3,(H2,20,21,26)
InChIKeyRAWHXZXGHXQYJK-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128950
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 18893593
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
1-[6-(dimethylamino)-3-pyridinyl]-3-(2-methoxyphenyl)thiourea
CID 75402437
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N-(2-methoxyphenyl)-N'-methylcarbamimidothioate
CID 6991828
3-(4-aminophenyl)sulfanyl-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 19059586
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092
1-(2-methoxyphenyl)-3-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714125
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea (CID 18893580) is 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea is COc1ccccc1NC(=S)Nc1ccc(SC2CC(=O)N(C)C2=O)cc1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea?
The InChIKey is RAWHXZXGHXQYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-22-17(23)11-16(18(22)24)27-13-9-7-12(8-10-13)20-19(26)21-14-5-3-4-6-15(14)25-2/h3-10,16H,11H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea?
1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea has a molecular weight of 401.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea is sourced from PubChem (CID 18893580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).