7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide

C17H11ClN2O3S2 — CID 10524476

IUPAC7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3
InChIInChI=1S/C17H11ClN2O3S2/c18-14-10-6-11-12(23-8-22-11)7-13(10)25-15(14)16(21)20-17(24)19-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,24)
InChIKeyJEQXFCOVALZZKI-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.41
Rot. Bonds2

About 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide

7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide (PubChem CID 10524476) has the molecular formula C17H11ClN2O3S2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
PubChem CID10524476
Molecular FormulaC17H11ClN2O3S2
Molecular Weight390.87 g/mol
Exact Mass389.99
IUPAC Name7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3
InChIInChI=1S/C17H11ClN2O3S2/c18-14-10-6-11-12(23-8-22-11)7-13(10)25-15(14)16(21)20-17(24)19-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,24)
InChIKeyJEQXFCOVALZZKI-UHFFFAOYSA-N
XLogP4.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-methoxy-N-[(phenylcarbamoylamino)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4513458
N-[(4-acetylphenyl)carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1097001
3-chloro-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 28642881
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
3-chloro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17339980
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17197083
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3301189
3-chloro-N-[[4-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 26158362
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
3-chloro-N-[[4-(diethylamino)phenyl]carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3395981
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide?
The IUPAC name of 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide (CID 10524476) is 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide.
What is the SMILES notation for 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide?
The canonical SMILES for 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide is O=C(NC(=S)Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3.
What is the InChIKey of 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide?
The InChIKey is JEQXFCOVALZZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S2/c18-14-10-6-11-12(23-8-22-11)7-13(10)25-15(14)16(21)20-17(24)19-9-4-2-1-3-5-9/h1-7H,8H2,(H2,19,20,21,24).
What are the key properties of 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide?
7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(phenylcarbamothioyl)thieno[2,3-f][1,3]benzodioxole-6-carboxamide is sourced from PubChem (CID 10524476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).