1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C18H21N3O2S2 — CID 100600406

IUPAC1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C18H21N3O2S2/c22-17-7-2-9-21(17)15-5-1-4-14(12-15)20-18(24)19-8-11-25-13-16-6-3-10-23-16/h1,3-6,10,12H,2,7-9,11,13H2,(H2,19,20,24)
InChIKeyUXHAFZXKEFFZQE-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100600406) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100600406
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1cccc(NC(=S)NCCSCc2ccco2)c1
InChIInChI=1S/C18H21N3O2S2/c22-17-7-2-9-21(17)15-5-1-4-14(12-15)20-18(24)19-8-11-25-13-16-6-3-10-23-16/h1,3-6,10,12H,2,7-9,11,13H2,(H2,19,20,24)
InChIKeyUXHAFZXKEFFZQE-UHFFFAOYSA-N
XLogP3.63
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.63
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-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72845040
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90605267
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-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-(2-cyclopentylsulfanylethyl)-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 47033900

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100600406) is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1cccc(NC(=S)NCCSCc2ccco2)c1.
What is the InChIKey of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is UXHAFZXKEFFZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c22-17-7-2-9-21(17)15-5-1-4-14(12-15)20-18(24)19-8-11-25-13-16-6-3-10-23-16/h1,3-6,10,12H,2,7-9,11,13H2,(H2,19,20,24).
What are the key properties of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 375.52 g/mol, XLogP of 3.63, 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-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100600406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).