3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide

C14H11Cl2NOS — CID 60801950

IUPAC3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H11Cl2NOS/c15-11-5-2-6-12(16)13(11)18-8-9-3-1-4-10(7-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyQVHRHQVUYLHARE-UHFFFAOYSA-N
MW312.22 g/mol
LogP4.21
Rot. Bonds4

About 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide

3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide (PubChem CID 60801950) has the molecular formula C14H11Cl2NOS and a molecular weight of 312.22 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
PubChem CID60801950
Molecular FormulaC14H11Cl2NOS
Molecular Weight312.22 g/mol
Exact Mass310.99
IUPAC Name3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C14H11Cl2NOS/c15-11-5-2-6-12(16)13(11)18-8-9-3-1-4-10(7-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyQVHRHQVUYLHARE-UHFFFAOYSA-N
XLogP4.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 54.21
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-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-[(2,6-dichlorophenoxy)methyl]benzoic acid
CID 19619632
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3-[(2-chloro-6-fluorophenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 83050359
3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
CID 43554777
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-[2-(2,6-dichlorophenoxy)ethoxy]benzenecarbothioamide
CID 60801267
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
3-[[2-(2-hydroxyethyl)phenoxy]methyl]benzenecarbothioamide
CID 107712511

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide (CID 60801950) is 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is QVHRHQVUYLHARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NOS/c15-11-5-2-6-12(16)13(11)18-8-9-3-1-4-10(7-9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide?
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 312.22 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 60801950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).