N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide

C11H13BrN2OS2 — CID 82703515

IUPACN-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2OS2/c1-17-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyVGTOBJRHEDMIDM-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.77
Rot. Bonds5

About N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide

N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide (PubChem CID 82703515) has the molecular formula C11H13BrN2OS2 and a molecular weight of 333.28 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
PubChem CID82703515
Molecular FormulaC11H13BrN2OS2
Molecular Weight333.28 g/mol
Exact Mass331.97
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide
SMILESCSCCC(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H13BrN2OS2/c1-17-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15)
InChIKeyVGTOBJRHEDMIDM-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-carbamothioylphenyl)-3-methoxypropanamide
CID 82703652
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylsulfanylpropanamide
CID 107800712
5-bromo-2-(butanoylamino)benzamide
CID 12989236
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
5-bromo-2-[(2-chloroacetyl)amino]benzamide
CID 12031979

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide (CID 82703515) is N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide is CSCCC(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide?
The InChIKey is VGTOBJRHEDMIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS2/c1-17-5-4-10(15)14-9-3-2-7(12)6-8(9)11(13)16/h2-3,6H,4-5H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide?
N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide has a molecular weight of 333.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 82703515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).