1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea

C17H20N2O4S2 — CID 8683027

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H20N2O4S2/c1-22-15-5-2-4-13(10-15)18-17(24)19(11-16-6-3-8-23-16)14-7-9-25(20,21)12-14/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,18,24)/t14-/m0/s1
InChIKeyLUCLQHVRVUBEFC-AWEZNQCLSA-N
MW380.49 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 8683027) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
PubChem CID8683027
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H20N2O4S2/c1-22-15-5-2-4-13(10-15)18-17(24)19(11-16-6-3-8-23-16)14-7-9-25(20,21)12-14/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,18,24)/t14-/m0/s1
InChIKeyLUCLQHVRVUBEFC-AWEZNQCLSA-N
XLogP2.67
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.67
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-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
3-(4-chloro-3-methoxyphenyl)-1-(furan-2-ylmethyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 5111805
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
2-(4-acetamidophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51923302
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 40953097
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (CID 8683027) is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is LUCLQHVRVUBEFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-22-15-5-2-4-13(10-15)18-17(24)19(11-16-6-3-8-23-16)14-7-9-25(20,21)12-14/h2-6,8,10,14H,7,9,11-12H2,1H3,(H,18,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 380.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8683027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).