1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea

C19H23ClN3OS+ — CID 7402730

IUPAC1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccco1
InChIInChI=1S/C19H22ClN3OS/c20-17-5-1-2-6-18(17)22-19(25)21-13-10-14-7-8-15(11-13)23(14)12-16-4-3-9-24-16/h1-6,9,13-15H,7-8,10-12H2,(H2,21,22,25)/p+1/t13?,14-,15+
InChIKeyYJIXNYGDOOGZIO-GOOCMWNKSA-O
MW376.93 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea

1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea (PubChem CID 7402730) has the molecular formula C19H23ClN3OS+ and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
PubChem CID7402730
Molecular FormulaC19H23ClN3OS+
Molecular Weight376.93 g/mol
Exact Mass376.12
IUPAC Name1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea
SMILESS=C(Nc1ccccc1Cl)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccco1
InChIInChI=1S/C19H22ClN3OS/c20-17-5-1-2-6-18(17)22-19(25)21-13-10-14-7-8-15(11-13)23(14)12-16-4-3-9-24-16/h1-6,9,13-15H,7-8,10-12H2,(H2,21,22,25)/p+1/t13?,14-,15+
InChIKeyYJIXNYGDOOGZIO-GOOCMWNKSA-O
XLogP3.00
TPSA41.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-3-[(1R,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]urea
CID 50938049
1-(2-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azoniabicyclo[3.3.1]nonan-3-yl]thiourea
CID 50938087
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methylphenyl)thiourea
CID 3217845
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-[(1R,5S)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 7399849
1-[(1R,5R)-9-(furan-2-ylmethyl)-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3-methylphenyl)urea
CID 50937989
1-(2-chlorophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 17282493
1-[(1R,5S)-9-benzyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-(3,5-dimethylphenyl)thiourea
CID 7389804
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea (CID 7402730) is 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea is S=C(Nc1ccccc1Cl)NC1C[C@H]2CC[C@@H](C1)[NH+]2Cc1ccco1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
The InChIKey is YJIXNYGDOOGZIO-GOOCMWNKSA-O. The full InChI is InChI=1S/C19H22ClN3OS/c20-17-5-1-2-6-18(17)22-19(25)21-13-10-14-7-8-15(11-13)23(14)12-16-4-3-9-24-16/h1-6,9,13-15H,7-8,10-12H2,(H2,21,22,25)/p+1/t13?,14-,15+.
What are the key properties of 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea?
1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea has a molecular weight of 376.93 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(1S,5R)-8-(furan-2-ylmethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]thiourea is sourced from PubChem (CID 7402730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).