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

C18H21NOS — CID 65471912

IUPAC4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C)cc(COc2c(C)cc(C(N)=S)cc2C)c1
InChIInChI=1S/C18H21NOS/c1-11-5-12(2)7-15(6-11)10-20-17-13(3)8-16(18(19)21)9-14(17)4/h5-9H,10H2,1-4H3,(H2,19,21)
InChIKeyDDXLJTFNZPQGOR-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.13
Rot. Bonds4

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

4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide (PubChem CID 65471912) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
PubChem CID65471912
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
SMILESCc1cc(C)cc(COc2c(C)cc(C(N)=S)cc2C)c1
InChIInChI=1S/C18H21NOS/c1-11-5-12(2)7-15(6-11)10-20-17-13(3)8-16(18(19)21)9-14(17)4/h5-9H,10H2,1-4H3,(H2,19,21)
InChIKeyDDXLJTFNZPQGOR-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.13
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]benzenecarbothioamide
CID 54911327
4-[(4-chloro-2,6-dimethylphenoxy)methyl]benzenecarbothioamide
CID 30052725
4-(2,2-difluoroethoxy)-3,5-dimethylbenzenecarbothioamide
CID 65471348
4-(3-fluoropropoxy)-3,5-dimethylbenzenecarbothioamide
CID 81105439
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65471352
3-chloro-4-[(3,5-dimethylphenyl)methoxy]benzenecarbothioamide
CID 61389078
5-[(4-chloro-2,6-dimethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107879803
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
4-(3-hydroxy-3-methylbutoxy)-3,5-dimethylbenzenecarbothioamide
CID 79355474
4-[(2-chloro-6-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 65472294
4-[(2-chloro-3-fluorophenyl)methoxy]-3,5-dimethylbenzenecarbothioamide
CID 115982909
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The IUPAC name of 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide (CID 65471912) is 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide is Cc1cc(C)cc(COc2c(C)cc(C(N)=S)cc2C)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
The InChIKey is DDXLJTFNZPQGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-11-5-12(2)7-15(6-11)10-20-17-13(3)8-16(18(19)21)9-14(17)4/h5-9H,10H2,1-4H3,(H2,19,21).
What are the key properties of 4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide?
4-[(3,5-dimethylphenyl)methoxy]-3,5-dimethylbenzenecarbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.13, 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]-3,5-dimethylbenzenecarbothioamide is sourced from PubChem (CID 65471912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).