4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide

C17H16ClNOS — CID 63519659

IUPAC4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C17H16ClNOS/c18-13-6-8-15(17(19)21)16(10-13)20-14-7-5-11-3-1-2-4-12(11)9-14/h5-10H,1-4H2,(H2,19,21)
InChIKeyXYXHEZIDFGBSTL-UHFFFAOYSA-N
MW317.84 g/mol
LogP4.65
Rot. Bonds3

About 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide

4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide (PubChem CID 63519659) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
PubChem CID63519659
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C17H16ClNOS/c18-13-6-8-15(17(19)21)16(10-13)20-14-7-5-11-3-1-2-4-12(11)9-14/h5-10H,1-4H2,(H2,19,21)
InChIKeyXYXHEZIDFGBSTL-UHFFFAOYSA-N
XLogP4.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide
CID 81298509
4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
5-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarboximidamide
CID 63525016
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
5-[2-(bromomethyl)-5-chlorophenoxy]-2,3-dihydro-1H-indene
CID 107087384
4-chloro-2-(3-propan-2-ylphenoxy)benzenecarbothioamide
CID 63520507
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
2-chloro-4-(2,3-dihydro-1H-inden-5-yloxy)-N'-hydroxybenzenecarboximidamide
CID 76981546
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186
5-chloro-2-(3-chlorophenoxy)benzenecarbothioamide
CID 63520511

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide (CID 63519659) is 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Oc1ccc2c(c1)CCCC2.
What is the InChIKey of 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide?
The InChIKey is XYXHEZIDFGBSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c18-13-6-8-15(17(19)21)16(10-13)20-14-7-5-11-3-1-2-4-12(11)9-14/h5-10H,1-4H2,(H2,19,21).
What are the key properties of 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide?
4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide has a molecular weight of 317.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 63519659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).