1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

C18H22N2O4S2 — CID 8683014

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-2-23-16-7-5-14(6-8-16)19-18(25)20(12-17-4-3-10-24-17)15-9-11-26(21,22)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,25)/t15-/m1/s1
InChIKeyNUAXDAJDVGOSGC-OAHLLOKOSA-N
MW394.52 g/mol
LogP3.06
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 8683014) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID8683014
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-2-23-16-7-5-14(6-8-16)19-18(25)20(12-17-4-3-10-24-17)15-9-11-26(21,22)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,25)/t15-/m1/s1
InChIKeyNUAXDAJDVGOSGC-OAHLLOKOSA-N
XLogP3.06
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 8683027
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
2-(4-acetamidophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51923302
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
N-[(3R)-1,1-dioxothiolan-3-yl]-6-ethoxy-N-(furan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 51955244
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea (CID 8683014) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is NUAXDAJDVGOSGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-2-23-16-7-5-14(6-8-16)19-18(25)20(12-17-4-3-10-24-17)15-9-11-26(21,22)13-15/h3-8,10,15H,2,9,11-13H2,1H3,(H,19,25)/t15-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 394.52 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8683014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).