3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide

C16H14ClNOS2 — CID 79206503

IUPAC3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2CSc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H14ClNOS2/c17-13-7-10(16(18)20)5-6-14(13)19-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9H2,(H2,18,20)
InChIKeyOMUSGZJPHNJWTL-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.24
Rot. Bonds4

About 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide

3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide (PubChem CID 79206503) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
PubChem CID79206503
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC Name3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCC2CSc3ccccc32)c(Cl)c1
InChIInChI=1S/C16H14ClNOS2/c17-13-7-10(16(18)20)5-6-14(13)19-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9H2,(H2,18,20)
InChIKeyOMUSGZJPHNJWTL-UHFFFAOYSA-N
XLogP4.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 114321048
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220634
[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79223776
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylaniline
CID 79223773
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylphenyl]ethanol
CID 79215081
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanamine
CID 79223193
3-[(4-ethyl-2-methoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 107667679
2-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-fluorophenyl]ethanamine
CID 107700163
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-fluorophenyl]ethanol
CID 79215568
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide (CID 79206503) is 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCC2CSc3ccccc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
The InChIKey is OMUSGZJPHNJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS2/c17-13-7-10(16(18)20)5-6-14(13)19-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,11H,8-9H2,(H2,18,20).
What are the key properties of 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide?
3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide has a molecular weight of 335.88 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide is sourced from PubChem (CID 79206503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).