1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

C18H24ClN3S — CID 3218069

IUPAC1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESC=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H24ClN3S/c1-2-10-22-16-4-3-5-17(22)12-15(11-16)21-18(23)20-14-8-6-13(19)7-9-14/h2,6-9,15-17H,1,3-5,10-12H2,(H2,20,21,23)
InChIKeyUUQVNTQDTJDZKT-UHFFFAOYSA-N
MW349.93 g/mol
LogP4.20
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 3218069) has the molecular formula C18H24ClN3S and a molecular weight of 349.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID3218069
Molecular FormulaC18H24ClN3S
Molecular Weight349.93 g/mol
Exact Mass349.14
IUPAC Name1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESC=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H24ClN3S/c1-2-10-22-16-4-3-5-17(22)12-15(11-16)21-18(23)20-14-8-6-13(19)7-9-14/h2,6-9,15-17H,1,3-5,10-12H2,(H2,20,21,23)
InChIKeyUUQVNTQDTJDZKT-UHFFFAOYSA-N
XLogP4.20
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.93
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
1-(4-Chlorophenyl)-3-ethylthiourea
CID 805806
N-(4-chlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 840572
N-Allyl-N'-(4-chlorophenyl)thiourea
CID 3003760
N-(2,4-dichlorophenyl)-1-piperidinecarbothioamide
CID 882668
N-(3-chlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 895682
1-(1-Benzylpiperidin-4-yl)-3-(2,4-dichlorophenyl)thiourea
CID 2098752
1-(1-Benzyl-4-piperidyl)-3-(4-chlorophenyl)thiourea
CID 2402280
1-(1-Benzyl-4-piperidyl)-3-(2-chlorophenyl)thiourea
CID 2402538
1-(8-Benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)thiourea
CID 3217779
1-(4-Chloro-phenyl)-3-(9-cyclopentyl-9-aza-bicyclo[3.3.1]non-3-yl)-thiourea
CID 3218010

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 3218069) is 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is C=CCN1C2CCCC1CC(NC(=S)Nc1ccc(Cl)cc1)C2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is UUQVNTQDTJDZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S/c1-2-10-22-16-4-3-5-17(22)12-15(11-16)21-18(23)20-14-8-6-13(19)7-9-14/h2,6-9,15-17H,1,3-5,10-12H2,(H2,20,21,23).
What are the key properties of 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 349.93 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(9-prop-2-enyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 3218069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).