3-bromo-N-(propylcarbamothioyl)benzamide

C11H13BrN2OS — CID 54791594

IUPAC3-bromo-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2OS/c1-2-6-13-11(16)14-10(15)8-4-3-5-9(12)7-8/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyKLFNAOFVCMPTAR-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.46
Rot. Bonds3

About 3-bromo-N-(propylcarbamothioyl)benzamide

3-bromo-N-(propylcarbamothioyl)benzamide (PubChem CID 54791594) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 3-bromo-N-(propylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(propylcarbamothioyl)benzamide
PubChem CID54791594
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name3-bromo-N-(propylcarbamothioyl)benzamide
SMILESCCCNC(=S)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2OS/c1-2-6-13-11(16)14-10(15)8-4-3-5-9(12)7-8/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyKLFNAOFVCMPTAR-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 54791822
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
3-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51196385
3-bromo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992878
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983
methyl 4-(propylcarbamothioylcarbamoyl)benzoate
CID 17178546
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(propylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-N-(propylcarbamothioyl)benzamide (CID 54791594) is 3-bromo-N-(propylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(propylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(propylcarbamothioyl)benzamide is CCCNC(=S)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(propylcarbamothioyl)benzamide?
The InChIKey is KLFNAOFVCMPTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-2-6-13-11(16)14-10(15)8-4-3-5-9(12)7-8/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16).
What are the key properties of 3-bromo-N-(propylcarbamothioyl)benzamide?
3-bromo-N-(propylcarbamothioyl)benzamide has a molecular weight of 301.21 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(propylcarbamothioyl)benzamide is sourced from PubChem (CID 54791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).