methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

C24H27ClN2O2S2 — CID 19675605

IUPACmethyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cc1
InChIInChI=1S/C24H27ClN2O2S2/c1-5-14(3)15-7-9-16(10-8-15)19(6-2)27-24(30)26-17-11-12-18-20(13-17)31-22(21(18)25)23(28)29-4/h7-14,19H,5-6H2,1-4H3,(H2,26,27,30)
InChIKeyGTPKLTUTOWRVQU-UHFFFAOYSA-N
MW475.08 g/mol
LogP7.29
Rot. Bonds7

About methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19675605) has the molecular formula C24H27ClN2O2S2 and a molecular weight of 475.08 g/mol. Its IUPAC name is methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19675605
Molecular FormulaC24H27ClN2O2S2
Molecular Weight475.08 g/mol
Exact Mass474.12
IUPAC Namemethyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCC(C)c1ccc(C(CC)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cc1
InChIInChI=1S/C24H27ClN2O2S2/c1-5-14(3)15-7-9-16(10-8-15)19(6-2)27-24(30)26-17-11-12-18-20(13-17)31-22(21(18)25)23(28)29-4/h7-14,19H,5-6H2,1-4H3,(H2,26,27,30)
InChIKeyGTPKLTUTOWRVQU-UHFFFAOYSA-N
XLogP7.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 57.29
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

methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
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-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
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-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[(2-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4867278

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (CID 19675605) is methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is CCC(C)c1ccc(C(CC)NC(=S)Nc2ccc3c(Cl)c(C(=O)OC)sc3c2)cc1.
What is the InChIKey of methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is GTPKLTUTOWRVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S2/c1-5-14(3)15-7-9-16(10-8-15)19(6-2)27-24(30)26-17-11-12-18-20(13-17)31-22(21(18)25)23(28)29-4/h7-14,19H,5-6H2,1-4H3,(H2,26,27,30).
What are the key properties of methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 475.08 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19675605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).