methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18BrClN2O2S2 — CID 19687669

IUPACmethyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Br)c(Cl)c2)sc2c1CCC(C)C2
InChIInChI=1S/C18H18BrClN2O2S2/c1-9-3-5-11-14(7-9)26-16(15(11)17(23)24-2)22-18(25)21-10-4-6-12(19)13(20)8-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,22,25)
InChIKeyVAICWRQSJKNAEW-UHFFFAOYSA-N
MW473.85 g/mol
LogP5.88
Rot. Bonds3

About methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19687669) has the molecular formula C18H18BrClN2O2S2 and a molecular weight of 473.85 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19687669
Molecular FormulaC18H18BrClN2O2S2
Molecular Weight473.85 g/mol
Exact Mass471.97
IUPAC Namemethyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Br)c(Cl)c2)sc2c1CCC(C)C2
InChIInChI=1S/C18H18BrClN2O2S2/c1-9-3-5-11-14(7-9)26-16(15(11)17(23)24-2)22-18(25)21-10-4-6-12(19)13(20)8-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,22,25)
InChIKeyVAICWRQSJKNAEW-UHFFFAOYSA-N
XLogP5.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.85
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl 2-(benzhydrylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651979
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
dimethyl 5-[(4-bromo-3-chlorophenyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19687683
methyl 2-[(2-hydroxy-4-methylphenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17381175
methyl 2-[[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676775
methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676830
ethyl 6-methyl-2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2815051
methyl 2-[(2-bromobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4682344
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19687669) is methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(Br)c(Cl)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VAICWRQSJKNAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O2S2/c1-9-3-5-11-14(7-9)26-16(15(11)17(23)24-2)22-18(25)21-10-4-6-12(19)13(20)8-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.85 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-chlorophenyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19687669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).