3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide

C17H12ClNOS — CID 63519460

IUPAC3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C17H12ClNOS/c18-15-10-13(17(19)21)6-8-16(15)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,19,21)
InChIKeyYXMLTHXHCKNQNH-UHFFFAOYSA-N
MW313.81 g/mol
LogP4.92
Rot. Bonds3

About 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide

3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide (PubChem CID 63519460) has the molecular formula C17H12ClNOS and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
PubChem CID63519460
Molecular FormulaC17H12ClNOS
Molecular Weight313.81 g/mol
Exact Mass313.03
IUPAC Name3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide
SMILESNC(=S)c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C17H12ClNOS/c18-15-10-13(17(19)21)6-8-16(15)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,19,21)
InChIKeyYXMLTHXHCKNQNH-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.92
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

3-chloro-4-phenoxybenzenecarbothioamide
CID 63087310
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-chloro-4-(4-fluorophenoxy)benzenecarbothioamide
CID 63087309
2-(4-carbamothioyl-2-chlorophenoxy)benzamide
CID 63088987
1-(3-chloro-4-naphthalen-2-yloxyphenyl)ethanamine
CID 63532726
4-methyl-2-naphthalen-2-yloxybenzenecarbothioamide
CID 63519289
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-(2-chlorophenoxy)-3-fluorobenzenecarbothioamide
CID 43658043
3-chloro-4-(3,4-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 76984195
3-chloro-4-quinolin-7-yloxybenzoic acid
CID 107314076
3-bromo-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 82804589
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide?
The IUPAC name of 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide (CID 63519460) is 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide is NC(=S)c1ccc(Oc2ccc3ccccc3c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide?
The InChIKey is YXMLTHXHCKNQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNOS/c18-15-10-13(17(19)21)6-8-16(15)20-14-7-5-11-3-1-2-4-12(11)9-14/h1-10H,(H2,19,21).
What are the key properties of 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide?
3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide has a molecular weight of 313.81 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-naphthalen-2-yloxybenzenecarbothioamide is sourced from PubChem (CID 63519460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).