S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate

C18H16BrNO2S — CID 157185036

IUPACS-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1cc(Br)ccc1-c1cc2ccc(SC(=O)N(C)C)cc2o1
InChIInChI=1S/C18H16BrNO2S/c1-11-8-13(19)5-7-15(11)17-9-12-4-6-14(10-16(12)22-17)23-18(21)20(2)3/h4-10H,1-3H3
InChIKeyAPADSSFACBJJDH-UHFFFAOYSA-N
MW390.30 g/mol
LogP5.94
Rot. Bonds2

About S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate

S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 157185036) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
PubChem CID157185036
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC NameS-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
SMILESCc1cc(Br)ccc1-c1cc2ccc(SC(=O)N(C)C)cc2o1
InChIInChI=1S/C18H16BrNO2S/c1-11-8-13(19)5-7-15(11)17-9-12-4-6-14(10-16(12)22-17)23-18(21)20(2)3/h4-10H,1-3H3
InChIKeyAPADSSFACBJJDH-UHFFFAOYSA-N
XLogP5.94
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.30
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate 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

1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
CID 81288975
(Z)-3-[5-(4-bromo-2-methylphenyl)furan-2-yl]prop-2-enamide
CID 124650754
S-(5-bromo-2-chlorophenyl) N,N-dimethylcarbamothioate
CID 59492296
2-[[5-(4-bromo-2-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104602543
7-bromo-2-(7-bromobenzo[f][1]benzofuran-2-yl)benzo[f][1]benzofuran
CID 71108528
3-[5-(4-bromo-2-methylphenyl)furan-2-yl]propanehydrazide
CID 91686849
[(E)-[5-(4-bromo-2-methylphenyl)furan-2-yl]methylideneamino] acetate
CID 91674098
5-[2-(4-bromo-2-methylphenyl)-1,3-thiazol-4-yl]furan-3-carboxylic acid
CID 103083503
2-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methoxy-1-benzofuran
CID 146390892
(6-bromonaphthalen-2-yl) N,N-dimethylcarbamate
CID 807327
2-(4-bromo-2-methylphenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373702
3-methyl-4-(7-methyl-1-benzofuran-2-yl)benzoic acid
CID 114731658

Frequently Asked Questions

What is the IUPAC name of S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate (CID 157185036) is S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate is Cc1cc(Br)ccc1-c1cc2ccc(SC(=O)N(C)C)cc2o1.
What is the InChIKey of S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is APADSSFACBJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-11-8-13(19)5-7-15(11)17-9-12-4-6-14(10-16(12)22-17)23-18(21)20(2)3/h4-10H,1-3H3.
What are the key properties of S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 390.30 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 157185036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).