ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide

C28H28BrN5O6S2 — CID 160990265

IUPACethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(NC(N)=S)cc1.CCOC(=O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C18H15N3O4S.C10H12N2O2S.BrH/c1-2-25-17(22)13-3-7-14(8-4-13)19-18-20-16(11-26-18)12-5-9-15(10-6-12)21(23)24;1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15;/h3-11H,2H2,1H3,(H,19,20);3-6H,2H2,1H3,(H3,11,12,15);1H
InChIKeyYYZVNWIVZUZLOJ-UHFFFAOYSA-N
MW674.60 g/mol
LogP6.74
Rot. Bonds9

About ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide

ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide (PubChem CID 160990265) has the molecular formula C28H28BrN5O6S2 and a molecular weight of 674.60 g/mol. Its IUPAC name is ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
PubChem CID160990265
Molecular FormulaC28H28BrN5O6S2
Molecular Weight674.60 g/mol
Exact Mass673.07
IUPAC Nameethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(NC(N)=S)cc1.CCOC(=O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1
InChIInChI=1S/C18H15N3O4S.C10H12N2O2S.BrH/c1-2-25-17(22)13-3-7-14(8-4-13)19-18-20-16(11-26-18)12-5-9-15(10-6-12)21(23)24;1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15;/h3-11H,2H2,1H3,(H,19,20);3-6H,2H2,1H3,(H3,11,12,15);1H
InChIKeyYYZVNWIVZUZLOJ-UHFFFAOYSA-N
XLogP6.74
TPSA158.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide 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

methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610
ethyl 4-[[4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 58910528
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 90730964
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700
2-(4-ethoxycarbonylanilino)-1,3-thiazole-4-carboxylic acid
CID 82030598
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide?
The IUPAC name of ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide (CID 160990265) is ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide.
What is the SMILES notation for ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide?
The canonical SMILES for ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide is Br.CCOC(=O)c1ccc(NC(N)=S)cc1.CCOC(=O)c1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1.
What is the InChIKey of ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide?
The InChIKey is YYZVNWIVZUZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S.C10H12N2O2S.BrH/c1-2-25-17(22)13-3-7-14(8-4-13)19-18-20-16(11-26-18)12-5-9-15(10-6-12)21(23)24;1-2-14-9(13)7-3-5-8(6-4-7)12-10(11)15;/h3-11H,2H2,1H3,(H,19,20);3-6H,2H2,1H3,(H3,11,12,15);1H.
What are the key properties of ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide?
ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide has a molecular weight of 674.60 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide is sourced from PubChem (CID 160990265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).