4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide

C14H11Cl2NOS — CID 43621951

IUPAC4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C14H11Cl2NOS/c15-11-5-12(16)7-13(6-11)18-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyJWJBKFCUCBKGLL-UHFFFAOYSA-N
MW312.22 g/mol
LogP4.21
Rot. Bonds4

About 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide

4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide (PubChem CID 43621951) has the molecular formula C14H11Cl2NOS and a molecular weight of 312.22 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
PubChem CID43621951
Molecular FormulaC14H11Cl2NOS
Molecular Weight312.22 g/mol
Exact Mass310.99
IUPAC Name4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(COc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C14H11Cl2NOS/c15-11-5-12(16)7-13(6-11)18-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyJWJBKFCUCBKGLL-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

4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
4-[(3,5-dichlorophenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789156
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 54911327
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
1,3-bis[[3,5-bis[(3,5-dichlorophenoxy)methyl]phenoxy]methyl]-5-phenylmethoxybenzene
CID 132525104
4-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602735
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
5-[(4-chlorophenyl)methoxy]pyridine-2-carbothioamide
CID 115488934
3-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116084
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide (CID 43621951) is 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1ccc(COc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is JWJBKFCUCBKGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NOS/c15-11-5-12(16)7-13(6-11)18-8-9-1-3-10(4-2-9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide?
4-[(3,5-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 4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 43621951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).