N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide

C17H16BrN3O2S2 — CID 6025788

IUPACN-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1
InChIInChI=1S/C17H16BrN3O2S2/c1-3-14(23)20-16(24)21-17-19-10(2)15(25-17)13(22)8-7-11-5-4-6-12(18)9-11/h4-9H,3H2,1-2H3,(H2,19,20,21,23,24)/b8-7+
InChIKeyCUUFRSJYLQMOLW-BQYQJAHWSA-N
MW438.37 g/mol
LogP4.33
Rot. Bonds5

About N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide

N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide (PubChem CID 6025788) has the molecular formula C17H16BrN3O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
PubChem CID6025788
Molecular FormulaC17H16BrN3O2S2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC NameN-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1
InChIInChI=1S/C17H16BrN3O2S2/c1-3-14(23)20-16(24)21-17-19-10(2)15(25-17)13(22)8-7-11-5-4-6-12(18)9-11/h4-9H,3H2,1-2H3,(H2,19,20,21,23,24)/b8-7+
InChIKeyCUUFRSJYLQMOLW-BQYQJAHWSA-N
XLogP4.33
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-methyl-5-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-thiazol-2-yl]thiourea
CID 4162863
N-[[5-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 6034064
N-[[5-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]-2-fluorobenzamide
CID 3004253
3-[(E)-3-[2-(2-acetylhydrazinyl)-4-methyl-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]-N-hydroxybenzeneamine oxide
CID 20835033
(E)-1-[4-methyl-2-(3-methylanilino)-1,3-thiazol-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 52946930
(E)-3-(3-bromophenyl)-N-(6-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7919941
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
4-methyl-2-(3-phenylprop-2-enoylamino)-1,3-thiazole-5-carboxylic acid
CID 78414592
(E)-1-[2-(4-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 14003546
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897194

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide?
The IUPAC name of N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide (CID 6025788) is N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide?
The canonical SMILES for N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1nc(C)c(C(=O)/C=C/c2cccc(Br)c2)s1.
What is the InChIKey of N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide?
The InChIKey is CUUFRSJYLQMOLW-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16BrN3O2S2/c1-3-14(23)20-16(24)21-17-19-10(2)15(25-17)13(22)8-7-11-5-4-6-12(18)9-11/h4-9H,3H2,1-2H3,(H2,19,20,21,23,24)/b8-7+.
What are the key properties of N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide?
N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide has a molecular weight of 438.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-3-(3-bromophenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]carbamothioyl]propanamide is sourced from PubChem (CID 6025788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).