O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate

C19H26BrNOS — CID 156602634

IUPACO-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate
SMILESCCCC1CCC2(CC1)CC[C@@H]2OC(=S)Nc1ccccc1Br
InChIInChI=1S/C19H26BrNOS/c1-2-5-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-7-4-3-6-15(16)20/h3-4,6-7,14,17H,2,5,8-13H2,1H3,(H,21,23)/t14?,17-,19?/m0/s1
InChIKeySMIKAQRPAUHVPM-KGYZHSKHSA-N
MW396.39 g/mol
LogP6.30
Rot. Bonds4

About O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate

O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate (PubChem CID 156602634) has the molecular formula C19H26BrNOS and a molecular weight of 396.39 g/mol. Its IUPAC name is O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate
PubChem CID156602634
Molecular FormulaC19H26BrNOS
Molecular Weight396.39 g/mol
Exact Mass395.09
IUPAC NameO-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate
SMILESCCCC1CCC2(CC1)CC[C@@H]2OC(=S)Nc1ccccc1Br
InChIInChI=1S/C19H26BrNOS/c1-2-5-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-7-4-3-6-15(16)20/h3-4,6-7,14,17H,2,5,8-13H2,1H3,(H,21,23)/t14?,17-,19?/m0/s1
InChIKeySMIKAQRPAUHVPM-KGYZHSKHSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate?
The IUPAC name of O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate (CID 156602634) is O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate.
What is the SMILES notation for O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate?
The canonical SMILES for O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate is CCCC1CCC2(CC1)CC[C@@H]2OC(=S)Nc1ccccc1Br.
What is the InChIKey of O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate?
The InChIKey is SMIKAQRPAUHVPM-KGYZHSKHSA-N. The full InChI is InChI=1S/C19H26BrNOS/c1-2-5-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-7-4-3-6-15(16)20/h3-4,6-7,14,17H,2,5,8-13H2,1H3,(H,21,23)/t14?,17-,19?/m0/s1.
What are the key properties of O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate?
O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate has a molecular weight of 396.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3S)-7-propylspiro[3.5]nonan-3-yl] N-(2-bromophenyl)carbamothioate is sourced from PubChem (CID 156602634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).