3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C24H19ClN2O2S2 — CID 21041728

IUPAC3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(Oc1cccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1
InChIInChI=1S/C24H19ClN2O2S2/c1-15(16-8-3-2-4-9-16)29-18-11-7-10-17(14-18)26-24(30)27-23(28)22-21(25)19-12-5-6-13-20(19)31-22/h2-15H,1H3,(H2,26,27,28,30)
InChIKeyBVYFYYPZKKGLJP-UHFFFAOYSA-N
MW467.02 g/mol
LogP6.82
Rot. Bonds5

About 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 21041728) has the molecular formula C24H19ClN2O2S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID21041728
Molecular FormulaC24H19ClN2O2S2
Molecular Weight467.02 g/mol
Exact Mass466.06
IUPAC Name3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCC(Oc1cccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1
InChIInChI=1S/C24H19ClN2O2S2/c1-15(16-8-3-2-4-9-16)29-18-11-7-10-17(14-18)26-24(30)27-23(28)22-21(25)19-12-5-6-13-20(19)31-22/h2-15H,1H3,(H2,26,27,28,30)
InChIKeyBVYFYYPZKKGLJP-UHFFFAOYSA-N
XLogP6.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.02
LogP ≤ 56.82
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

3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17160713
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 21041698
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 43877739
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000
1-phenylethyl 3-chloro-1-benzothiophene-2-carboxylate
CID 16528489
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 21041728) is 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is CC(Oc1cccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1.
What is the InChIKey of 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BVYFYYPZKKGLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S2/c1-15(16-8-3-2-4-9-16)29-18-11-7-10-17(14-18)26-24(30)27-23(28)22-21(25)19-12-5-6-13-20(19)31-22/h2-15H,1H3,(H2,26,27,28,30).
What are the key properties of 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 467.02 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 21041728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).