1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea

C17H20N2O2S2 — CID 100600348

IUPAC1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C17H20N2O2S2/c1-2-9-20-15-6-3-5-14(12-15)19-17(22)18-8-11-23-13-16-7-4-10-21-16/h2-7,10,12H,1,8-9,11,13H2,(H2,18,19,22)
InChIKeyDSRFKBMTRKEHTL-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.06
Rot. Bonds9

About 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100600348) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100600348
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C17H20N2O2S2/c1-2-9-20-15-6-3-5-14(12-15)19-17(22)18-8-11-23-13-16-7-4-10-21-16/h2-7,10,12H,1,8-9,11,13H2,(H2,18,19,22)
InChIKeyDSRFKBMTRKEHTL-UHFFFAOYSA-N
XLogP4.06
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100606046
1-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100693726
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406
1-[3-(4-methylphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100612400
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-[3-(4-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100677856
1-[3-(3-methoxyphenyl)propyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100676636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea (CID 100600348) is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NCCSCc2ccco2)c1.
What is the InChIKey of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is DSRFKBMTRKEHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-2-9-20-15-6-3-5-14(12-15)19-17(22)18-8-11-23-13-16-7-4-10-21-16/h2-7,10,12H,1,8-9,11,13H2,(H2,18,19,22).
What are the key properties of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea?
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 348.49 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100600348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).