1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea

C19H27N3O2S — CID 43813849

IUPAC1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC3CCC(C2)N3C2CC2)c(OC)c1
InChIInChI=1S/C19H27N3O2S/c1-23-16-7-8-17(18(11-16)24-2)21-19(25)20-12-9-14-5-6-15(10-12)22(14)13-3-4-13/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,20,21,25)
InChIKeyFICQWLJWYLUNJE-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.15
Rot. Bonds5

About 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea

1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 43813849) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID43813849
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC3CCC(C2)N3C2CC2)c(OC)c1
InChIInChI=1S/C19H27N3O2S/c1-23-16-7-8-17(18(11-16)24-2)21-19(25)20-12-9-14-5-6-15(10-12)22(14)13-3-4-13/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,20,21,25)
InChIKeyFICQWLJWYLUNJE-UHFFFAOYSA-N
XLogP3.15
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
CID 7450087
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 51684782
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111319
1-(1-adamantyl)-3-[(1S,5S)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111320
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(3-methoxyphenyl)urea
CID 1460691
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635

Frequently Asked Questions

What is the IUPAC name of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea (CID 43813849) is 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NC2CC3CCC(C2)N3C2CC2)c(OC)c1.
What is the InChIKey of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is FICQWLJWYLUNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-23-16-7-8-17(18(11-16)24-2)21-19(25)20-12-9-14-5-6-15(10-12)22(14)13-3-4-13/h7-8,11-15H,3-6,9-10H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea?
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 361.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 43813849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).