N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide

C12H15BrN2OS — CID 63334620

IUPACN-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccc(C)c(Br)c1)C(N)=S
InChIInChI=1S/C12H15BrN2OS/c1-3-9(11(14)17)12(16)15-8-5-4-7(2)10(13)6-8/h4-6,9H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyWVLNMVUTHJZALV-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.01
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide

N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide (PubChem CID 63334620) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
PubChem CID63334620
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC NameN-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
SMILESCCC(C(=O)Nc1ccc(C)c(Br)c1)C(N)=S
InChIInChI=1S/C12H15BrN2OS/c1-3-9(11(14)17)12(16)15-8-5-4-7(2)10(13)6-8/h4-6,9H,3H2,1-2H3,(H2,14,17)(H,15,16)
InChIKeyWVLNMVUTHJZALV-UHFFFAOYSA-N
XLogP3.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.01
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

N-(3-bromo-4-iodophenyl)-2-carbamothioylbutanamide
CID 114262117
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
CID 83768513
N-(2-amino-2-sulfanylideneethyl)-N'-(3-bromo-4-methylphenyl)oxamide
CID 63334491
ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)pentanamide
CID 81079486
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide (CID 63334620) is N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide is CCC(C(=O)Nc1ccc(C)c(Br)c1)C(N)=S.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide?
The InChIKey is WVLNMVUTHJZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-3-9(11(14)17)12(16)15-8-5-4-7(2)10(13)6-8/h4-6,9H,3H2,1-2H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide?
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide has a molecular weight of 315.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide is sourced from PubChem (CID 63334620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).