1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

C16H25N3OS — CID 1467075

IUPAC1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCNC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C16H25N3OS/c1-2-17-16(21)18-12-9-13-5-3-6-14(10-12)19(13)11-15-7-4-8-20-15/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H2,17,18,21)/t13-,14-/m0/s1
InChIKeyWCUZGPWNLKYWDA-KBPBESRZSA-N
MW307.46 g/mol
LogP2.65
Rot. Bonds4

About 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea

1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (PubChem CID 1467075) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
PubChem CID1467075
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
SMILESCCNC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccco1
InChIInChI=1S/C16H25N3OS/c1-2-17-16(21)18-12-9-13-5-3-6-14(10-12)19(13)11-15-7-4-8-20-15/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H2,17,18,21)/t13-,14-/m0/s1
InChIKeyWCUZGPWNLKYWDA-KBPBESRZSA-N
XLogP2.65
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.65
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

N-ethyl-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 62712896
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-(furan-2-ylmethyl)-3-[(1R,5R)-9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461193
1-(3-ethoxyphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 91697618
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-(3,4-dimethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98110018
1-(2,6-dimethylphenyl)-3-[9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 6421283
1-[(1S,5R)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-methylsulfanylphenyl)urea
CID 1460946
N-ethyl-9-[2-(furan-2-yl)ethyl]-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713661
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methylphenyl)urea
CID 1460967
1-(4-ethoxyphenyl)-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 1467063

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The IUPAC name of 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea (CID 1467075) is 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is CCNC(=S)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1ccco1.
What is the InChIKey of 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
The InChIKey is WCUZGPWNLKYWDA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-17-16(21)18-12-9-13-5-3-6-14(10-12)19(13)11-15-7-4-8-20-15/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H2,17,18,21)/t13-,14-/m0/s1.
What are the key properties of 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea?
1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S,5S)-9-(furan-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-yl]thiourea is sourced from PubChem (CID 1467075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).