3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide

C14H11F2NOS — CID 43554777

IUPAC3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NOS/c15-12-5-4-11(7-13(12)16)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyRNDDLPBRCBWSJC-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.18
Rot. Bonds4

About 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide

3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide (PubChem CID 43554777) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
PubChem CID43554777
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(COc2ccc(F)c(F)c2)c1
InChIInChI=1S/C14H11F2NOS/c15-12-5-4-11(7-13(12)16)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19)
InChIKeyRNDDLPBRCBWSJC-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.18
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

3-[(2-fluorophenoxy)methyl]benzenecarbothioamide
CID 24707271
4-[(3,4-difluorophenoxy)methyl]-3-fluorobenzenecarbothioamide
CID 43554779
[3-[(3,4-difluorophenoxy)methyl]phenyl]methanamine
CID 43554727
1,2-difluoro-4-[(3-fluorophenyl)methoxy]benzene
CID 112788397
3-[(4-fluorophenyl)methoxy]benzenecarbothioamide
CID 22686177
3-[[3-(diethylamino)phenoxy]methyl]benzenecarbothioamide
CID 39158567
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
CID 29016770
3-[(2,4,6-trichlorophenoxy)methyl]benzenecarbothioamide
CID 29005520
3-[(2,6-dichlorophenoxy)methyl]benzenecarbothioamide
CID 60801950
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
3-[(4-chloro-3-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 82716641
3-[(3,4-difluorophenyl)methoxy]benzenecarboximidamide
CID 82918831

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide (CID 43554777) is 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide is NC(=S)c1cccc(COc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide?
The InChIKey is RNDDLPBRCBWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c15-12-5-4-11(7-13(12)16)18-8-9-2-1-3-10(6-9)14(17)19/h1-7H,8H2,(H2,17,19).
What are the key properties of 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide?
3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide has a molecular weight of 279.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 43554777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).