1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea

C20H29N3S — CID 51684782

IUPAC1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)c1
InChIInChI=1S/C20H29N3S/c1-13-6-7-14(2)19(10-13)22-20(24)21-15-11-17-4-3-5-18(12-15)23(17)16-8-9-16/h6-7,10,15-18H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/t15?,17-,18+
InChIKeyJMEJAVCGRBYYLP-ZNXRZULTSA-N
MW343.54 g/mol
LogP4.14
Rot. Bonds3

About 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea

1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 51684782) has the molecular formula C20H29N3S and a molecular weight of 343.54 g/mol. Its IUPAC name is 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID51684782
Molecular FormulaC20H29N3S
Molecular Weight343.54 g/mol
Exact Mass343.21
IUPAC Name1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)c1
InChIInChI=1S/C20H29N3S/c1-13-6-7-14(2)19(10-13)22-20(24)21-15-11-17-4-3-5-18(12-15)23(17)16-8-9-16/h6-7,10,15-18H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/t15?,17-,18+
InChIKeyJMEJAVCGRBYYLP-ZNXRZULTSA-N
XLogP4.14
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 1461594
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-(2-chlorophenyl)-3-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461288
1-(9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3,5-dimethylphenyl)urea
CID 3217212
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2,5-dimethylphenyl)thiourea
CID 125044954
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-(3-chlorophenyl)-3-[(1R,5R)-9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461586
1-(1-benzoylpiperidin-4-yl)-3-(2,5-dimethylphenyl)thiourea
CID 94472172

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea (CID 51684782) is 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)NC2C[C@H]3CCC[C@@H](C2)N3C2CC2)c1.
What is the InChIKey of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is JMEJAVCGRBYYLP-ZNXRZULTSA-N. The full InChI is InChI=1S/C20H29N3S/c1-13-6-7-14(2)19(10-13)22-20(24)21-15-11-17-4-3-5-18(12-15)23(17)16-8-9-16/h6-7,10,15-18H,3-5,8-9,11-12H2,1-2H3,(H2,21,22,24)/t15?,17-,18+.
What are the key properties of 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea?
1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 343.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 51684782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).