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

C17H22N2OS2 — CID 2447577

IUPAC1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NCCSCc1ccco1
InChIInChI=1S/C17H22N2OS2/c1-13(2)15-7-3-4-8-16(15)19-17(21)18-9-11-22-12-14-6-5-10-20-14/h3-8,10,13H,9,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyIGGVCJCDAKXWHC-UHFFFAOYSA-N
MW334.51 g/mol
LogP4.62
Rot. Bonds7

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

1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 2447577) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
PubChem CID2447577
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccccc1NC(=S)NCCSCc1ccco1
InChIInChI=1S/C17H22N2OS2/c1-13(2)15-7-3-4-8-16(15)19-17(21)18-9-11-22-12-14-6-5-10-20-14/h3-8,10,13H,9,11-12H2,1-2H3,(H2,18,19,21)
InChIKeyIGGVCJCDAKXWHC-UHFFFAOYSA-N
XLogP4.62
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 3853126
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-(3-phenylpropyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444360
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methylbutan-2-amine
CID 62578853
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100600348
N-[2,6-di(propan-2-yl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780802
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 11919337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea (CID 2447577) is 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea is CC(C)c1ccccc1NC(=S)NCCSCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is IGGVCJCDAKXWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-13(2)15-7-3-4-8-16(15)19-17(21)18-9-11-22-12-14-6-5-10-20-14/h3-8,10,13H,9,11-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea?
1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 334.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2447577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).