1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea

C20H25N3OS — CID 3217845

IUPAC1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1
InChIInChI=1S/C20H25N3OS/c1-14-5-2-3-7-19(14)22-20(25)21-15-11-16-8-9-17(12-15)23(16)13-18-6-4-10-24-18/h2-7,10,15-17H,8-9,11-13H2,1H3,(H2,21,22,25)
InChIKeyFRBYBRWFILVMSI-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.07
Rot. Bonds4

About 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea

1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea (PubChem CID 3217845) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
PubChem CID3217845
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1
InChIInChI=1S/C20H25N3OS/c1-14-5-2-3-7-19(14)22-20(25)21-15-11-16-8-9-17(12-15)23(16)13-18-6-4-10-24-18/h2-7,10,15-17H,8-9,11-13H2,1H3,(H2,21,22,25)
InChIKeyFRBYBRWFILVMSI-UHFFFAOYSA-N
XLogP4.07
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-[8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217809
1-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 3218161
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)thiourea
CID 1467083
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1467075
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)thiourea
CID 43813924
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98109999
1-[(1S,5S)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-phenylphenyl)urea
CID 98110019
1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 91697618

Frequently Asked Questions

What is the IUPAC name of 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea (CID 3217845) is 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NC1CC2CCC(C1)N2Cc1ccco1.
What is the InChIKey of 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is FRBYBRWFILVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14-5-2-3-7-19(14)22-20(25)21-15-11-16-8-9-17(12-15)23(16)13-18-6-4-10-24-18/h2-7,10,15-17H,8-9,11-13H2,1H3,(H2,21,22,25).
What are the key properties of 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea?
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 355.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 3217845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).