1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

C20H28ClN3S — CID 3218012

IUPAC1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1
InChIInChI=1S/C20H28ClN3S/c21-14-5-3-6-15(11-14)22-20(25)23-16-12-18-9-4-10-19(13-16)24(18)17-7-1-2-8-17/h3,5-6,11,16-19H,1-2,4,7-10,12-13H2,(H2,22,23,25)
InChIKeyBREACPWXLAMJQV-UHFFFAOYSA-N
MW377.99 g/mol
LogP4.95
Rot. Bonds3

About 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea

1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (PubChem CID 3218012) has the molecular formula C20H28ClN3S and a molecular weight of 377.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
PubChem CID3218012
Molecular FormulaC20H28ClN3S
Molecular Weight377.99 g/mol
Exact Mass377.17
IUPAC Name1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1
InChIInChI=1S/C20H28ClN3S/c21-14-5-3-6-15(11-14)22-20(25)23-16-12-18-9-4-10-19(13-16)24(18)17-7-1-2-8-17/h3,5-6,11,16-19H,1-2,4,7-10,12-13H2,(H2,22,23,25)
InChIKeyBREACPWXLAMJQV-UHFFFAOYSA-N
XLogP4.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.99
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea (CID 3218012) is 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is S=C(Nc1cccc(Cl)c1)NC1CC2CCCC(C1)N2C1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
The InChIKey is BREACPWXLAMJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3S/c21-14-5-3-6-15(11-14)22-20(25)23-16-12-18-9-4-10-19(13-16)24(18)17-7-1-2-8-17/h3,5-6,11,16-19H,1-2,4,7-10,12-13H2,(H2,22,23,25).
What are the key properties of 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea?
1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea has a molecular weight of 377.99 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea is sourced from PubChem (CID 3218012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).