N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide

C10H12BrNS — CID 91086737

IUPACN-[(5-bromo-2-ethylphenyl)methyl]methanethioamide
SMILESCCc1ccc(Br)cc1CNC=S
InChIInChI=1S/C10H12BrNS/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyXXZPDNGBTANOEI-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.06
Rot. Bonds4

About N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide

N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide (PubChem CID 91086737) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide.

Molecular Properties

Compound NameN-[(5-bromo-2-ethylphenyl)methyl]methanethioamide
PubChem CID91086737
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC NameN-[(5-bromo-2-ethylphenyl)methyl]methanethioamide
SMILESCCc1ccc(Br)cc1CNC=S
InChIInChI=1S/C10H12BrNS/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyXXZPDNGBTANOEI-UHFFFAOYSA-N
XLogP3.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(4-bromo-2-ethylphenyl)methanamine;ethane
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2-(4-bromo-2-fluorophenyl)-N-methylacetamide
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5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
3-(4-bromo-2-ethylphenyl)-N-methylprop-2-en-1-amine
CID 169474633
4-[bromo-(4-bromophenyl)methyl]-1,2-diethylbenzene
CID 113319257
4-bromo-2-ethyl-N,N-dimethylaniline
CID 21082647
4-bromo-1-ethyl-2-methylsulfanylbenzene
CID 91880753
1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione
CID 153296084
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
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4-bromo-2-ethyl-N-methylbenzenesulfonamide
CID 67059569

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide?
The IUPAC name of N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide (CID 91086737) is N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide.
What is the SMILES notation for N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide?
The canonical SMILES for N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide is CCc1ccc(Br)cc1CNC=S.
What is the InChIKey of N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide?
The InChIKey is XXZPDNGBTANOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-2-8-3-4-10(11)5-9(8)6-12-7-13/h3-5,7H,2,6H2,1H3,(H,12,13).
What are the key properties of N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide?
N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide has a molecular weight of 258.18 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethylphenyl)methyl]methanethioamide is sourced from PubChem (CID 91086737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).