3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide

C15H14F2N2OS — CID 81285851

IUPAC3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
SMILESCOc1cccc(CNc2c(F)cc(C(N)=S)cc2F)c1
InChIInChI=1S/C15H14F2N2OS/c1-20-11-4-2-3-9(5-11)8-19-14-12(16)6-10(15(18)21)7-13(14)17/h2-7,19H,8H2,1H3,(H2,18,21)
InChIKeyDVYCJXJHZPPQQC-UHFFFAOYSA-N
MW308.35 g/mol
LogP3.22
Rot. Bonds5

About 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide

3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide (PubChem CID 81285851) has the molecular formula C15H14F2N2OS and a molecular weight of 308.35 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
PubChem CID81285851
Molecular FormulaC15H14F2N2OS
Molecular Weight308.35 g/mol
Exact Mass308.08
IUPAC Name3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
SMILESCOc1cccc(CNc2c(F)cc(C(N)=S)cc2F)c1
InChIInChI=1S/C15H14F2N2OS/c1-20-11-4-2-3-9(5-11)8-19-14-12(16)6-10(15(18)21)7-13(14)17/h2-7,19H,8H2,1H3,(H2,18,21)
InChIKeyDVYCJXJHZPPQQC-UHFFFAOYSA-N
XLogP3.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 81286754
3,4-difluoro-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 62533179
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 54911085
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
CID 81306829
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
2-fluoro-N-[(3-methoxyphenyl)methyl]-5-methylaniline
CID 28879448
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
4-fluoro-5-iodo-2-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 66099500
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
3,4-difluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 30491738
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide (CID 81285851) is 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide is COc1cccc(CNc2c(F)cc(C(N)=S)cc2F)c1.
What is the InChIKey of 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide?
The InChIKey is DVYCJXJHZPPQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2OS/c1-20-11-4-2-3-9(5-11)8-19-14-12(16)6-10(15(18)21)7-13(14)17/h2-7,19H,8H2,1H3,(H2,18,21).
What are the key properties of 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide?
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide has a molecular weight of 308.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81285851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).