4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide

C12H14BrNOS — CID 2983868

IUPAC4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide
SMILESS=C(NCC1CCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-10-5-3-9(4-6-10)12(16)14-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,14,16)
InChIKeyQESDPCWVJNMVIK-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.89
Rot. Bonds3

About 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide

4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide (PubChem CID 2983868) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide
PubChem CID2983868
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide
SMILESS=C(NCC1CCCO1)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-10-5-3-9(4-6-10)12(16)14-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,14,16)
InChIKeyQESDPCWVJNMVIK-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.89
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 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide (CID 2983868) is 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide is S=C(NCC1CCCO1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The InChIKey is QESDPCWVJNMVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-10-5-3-9(4-6-10)12(16)14-8-11-2-1-7-15-11/h3-6,11H,1-2,7-8H2,(H,14,16).
What are the key properties of 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide has a molecular weight of 300.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(oxolan-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 2983868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).