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

C15H18N2O2S2 — CID 3853126

IUPAC1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C15H18N2O2S2/c1-18-13-5-2-4-12(10-13)17-15(20)16-7-9-21-11-14-6-3-8-19-14/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,20)
InChIKeyDIUIQVFOKCSOOI-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.51
Rot. Bonds7

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

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 3853126) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID3853126
Molecular FormulaC15H18N2O2S2
Molecular Weight322.45 g/mol
Exact Mass322.08
IUPAC Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C15H18N2O2S2/c1-18-13-5-2-4-12(10-13)17-15(20)16-7-9-21-11-14-6-3-8-19-14/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,20)
InChIKeyDIUIQVFOKCSOOI-UHFFFAOYSA-N
XLogP3.51
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100600406
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
CID 2447577
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
2-(furan-2-ylmethylsulfanyl)-N-(3-methoxyphenyl)benzamide
CID 17405425
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 5146775
1-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]-3-(3-methoxyphenyl)urea
CID 55684243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 3853126) is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCSCc2ccco2)c1.
What is the InChIKey of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is DIUIQVFOKCSOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-18-13-5-2-4-12(10-13)17-15(20)16-7-9-21-11-14-6-3-8-19-14/h2-6,8,10H,7,9,11H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 322.45 g/mol, XLogP of 3.51, 7 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-methoxyphenyl)thiourea is sourced from PubChem (CID 3853126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).