4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide

C16H17NOS — CID 54911327

IUPAC4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(COc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H17NOS/c1-11-7-12(2)9-13(8-11)10-18-15-5-3-14(4-6-15)16(17)19/h3-9H,10H2,1-2H3,(H2,17,19)
InChIKeyGEYQUFGBTRMKBZ-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.52
Rot. Bonds4

About 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide

4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide (PubChem CID 54911327) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
PubChem CID54911327
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
SMILESCc1cc(C)cc(COc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C16H17NOS/c1-11-7-12(2)9-13(8-11)10-18-15-5-3-14(4-6-15)16(17)19/h3-9H,10H2,1-2H3,(H2,17,19)
InChIKeyGEYQUFGBTRMKBZ-UHFFFAOYSA-N
XLogP3.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.52
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-[(3,5-dimethylphenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 61028751
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471912
1-[(4-iodophenoxy)methyl]-3,5-dimethylbenzene
CID 60644543
1,3-dimethyl-5-(phenoxymethyl)benzene
CID 20649368
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78933049
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 78930281
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
4-[(3,5-dichlorophenoxy)methyl]benzenecarbothioamide
CID 43621951
N'-hydroxy-4-[(5-methyl-3-pyridinyl)methoxy]benzenecarboximidamide
CID 102881387
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide (CID 54911327) is 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide is Cc1cc(C)cc(COc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
The InChIKey is GEYQUFGBTRMKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-11-7-12(2)9-13(8-11)10-18-15-5-3-14(4-6-15)16(17)19/h3-9H,10H2,1-2H3,(H2,17,19).
What are the key properties of 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide?
4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide has a molecular weight of 271.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 54911327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).