4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide

C14H13BrN2OS — CID 114482278

IUPAC4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2OS/c1-9-4-10(14(16)19)2-3-11(9)8-18-13-5-12(15)6-17-7-13/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyMPRGJQWTSJPERP-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.37
Rot. Bonds4

About 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide

4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide (PubChem CID 114482278) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
PubChem CID114482278
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1COc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2OS/c1-9-4-10(14(16)19)2-3-11(9)8-18-13-5-12(15)6-17-7-13/h2-7H,8H2,1H3,(H2,16,19)
InChIKeyMPRGJQWTSJPERP-UHFFFAOYSA-N
XLogP3.37
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4-dichlorophenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482249
4-[(3-methoxyphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482204
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
4-[(3-ethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482207
3-bromo-4-[(5-bromo-3-pyridinyl)oxymethyl]benzoic acid
CID 102765543
4-[(2,3-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482203
4-[(5-bromo-3-pyridinyl)oxymethyl]-N'-hydroxybenzenecarboximidamide
CID 77022595
4-[(5-fluoro-2-methylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 102981851
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
2-[(4-carbamothioyl-2-methylphenyl)methoxy]benzamide
CID 114482179
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide (CID 114482278) is 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1COc1cncc(Br)c1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide?
The InChIKey is MPRGJQWTSJPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-9-4-10(14(16)19)2-3-11(9)8-18-13-5-12(15)6-17-7-13/h2-7H,8H2,1H3,(H2,16,19).
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide?
4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide has a molecular weight of 337.24 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxymethyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114482278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).