1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea

C13H11BrClN3O3S — CID 2211471

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H11BrClN3O3S/c1-20-9-3-2-7(15)6-8(9)16-13(22)18-17-12(19)10-4-5-11(14)21-10/h2-6H,1H3,(H,17,19)(H2,16,18,22)
InChIKeyVHMLXTPHIUALPA-UHFFFAOYSA-N
MW404.67 g/mol
LogP3.34
Rot. Bonds3

About 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea

1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea (PubChem CID 2211471) has the molecular formula C13H11BrClN3O3S and a molecular weight of 404.67 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
PubChem CID2211471
Molecular FormulaC13H11BrClN3O3S
Molecular Weight404.67 g/mol
Exact Mass402.94
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C13H11BrClN3O3S/c1-20-9-3-2-7(15)6-8(9)16-13(22)18-17-12(19)10-4-5-11(14)21-10/h2-6H,1H3,(H,17,19)(H2,16,18,22)
InChIKeyVHMLXTPHIUALPA-UHFFFAOYSA-N
XLogP3.34
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea 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

5-bromo-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 9438199
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
(E)-3-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 26582535
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
CID 4160329
5-bromo-N'-(3,4-dimethoxybenzoyl)furan-2-carbohydrazide
CID 2355027
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 17378277
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 146579436
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 2457418
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
1-(5-chloro-2-methoxyphenyl)-3-[(4-hydroxybenzoyl)amino]urea
CID 4157559

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea (CID 2211471) is 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)NNC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea?
The InChIKey is VHMLXTPHIUALPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O3S/c1-20-9-3-2-7(15)6-8(9)16-13(22)18-17-12(19)10-4-5-11(14)21-10/h2-6H,1H3,(H,17,19)(H2,16,18,22).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea?
1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea has a molecular weight of 404.67 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea is sourced from PubChem (CID 2211471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).