O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate

C19H26BrNOS — CID 70679575

IUPACO-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate
SMILESCCCC1CCC2(CC1)CCC2OC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H26BrNOS/c1-2-3-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-6-4-15(20)5-7-16/h4-7,14,17H,2-3,8-13H2,1H3,(H,21,23)
InChIKeyPFFXUEXCDLNMQU-UHFFFAOYSA-N
MW396.39 g/mol
LogP6.30
Rot. Bonds4

About O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate

O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate (PubChem CID 70679575) has the molecular formula C19H26BrNOS and a molecular weight of 396.39 g/mol. Its IUPAC name is O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate.

Molecular Properties

Compound NameO-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate
PubChem CID70679575
Molecular FormulaC19H26BrNOS
Molecular Weight396.39 g/mol
Exact Mass395.09
IUPAC NameO-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate
SMILESCCCC1CCC2(CC1)CCC2OC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C19H26BrNOS/c1-2-3-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-6-4-15(20)5-7-16/h4-7,14,17H,2-3,8-13H2,1H3,(H,21,23)
InChIKeyPFFXUEXCDLNMQU-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate?
The IUPAC name of O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate (CID 70679575) is O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate.
What is the SMILES notation for O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate?
The canonical SMILES for O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate is CCCC1CCC2(CC1)CCC2OC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate?
The InChIKey is PFFXUEXCDLNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNOS/c1-2-3-14-8-11-19(12-9-14)13-10-17(19)22-18(23)21-16-6-4-15(20)5-7-16/h4-7,14,17H,2-3,8-13H2,1H3,(H,21,23).
What are the key properties of O-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate?
O-(7-propylspiro[3.5]nonan-3-yl) N-(4-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-(7-propylspiro[3.5]nonan-3-yl) N-(4-bromophenyl)carbamothioate is sourced from PubChem (CID 70679575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).