methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate

C15H17ClN2O2S2 — CID 19650662

IUPACmethyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=S)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C15H17ClN2O2S2/c1-3-4-7-17-15(21)18-9-5-6-10-11(8-9)22-13(12(10)16)14(19)20-2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21)
InChIKeyFWBJLMGOXDAKIE-UHFFFAOYSA-N
MW356.90 g/mol
LogP4.43
Rot. Bonds5

About methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19650662) has the molecular formula C15H17ClN2O2S2 and a molecular weight of 356.90 g/mol. Its IUPAC name is methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19650662
Molecular FormulaC15H17ClN2O2S2
Molecular Weight356.90 g/mol
Exact Mass356.04
IUPAC Namemethyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCNC(=S)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C15H17ClN2O2S2/c1-3-4-7-17-15(21)18-9-5-6-10-11(8-9)22-13(12(10)16)14(19)20-2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21)
InChIKeyFWBJLMGOXDAKIE-UHFFFAOYSA-N
XLogP4.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19675605
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 3-chloro-6-[[(E)-3-(1-ethylpyrazol-4-yl)prop-2-enoyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19586132
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642

Frequently Asked Questions

What is the IUPAC name of methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (CID 19650662) is methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is CCCCNC(=S)Nc1ccc2c(Cl)c(C(=O)OC)sc2c1.
What is the InChIKey of methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is FWBJLMGOXDAKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S2/c1-3-4-7-17-15(21)18-9-5-6-10-11(8-9)22-13(12(10)16)14(19)20-2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21).
What are the key properties of methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 356.90 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19650662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).