4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide

C15H14FNS2 — CID 82178648

IUPAC4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CSCc2cccc(F)c2)cc1
InChIInChI=1S/C15H14FNS2/c16-14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)15(17)18/h1-8H,9-10H2,(H2,17,18)
InChIKeyAAXDSVIQCJIEJC-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.89
Rot. Bonds5

About 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide

4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide (PubChem CID 82178648) has the molecular formula C15H14FNS2 and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
PubChem CID82178648
Molecular FormulaC15H14FNS2
Molecular Weight291.42 g/mol
Exact Mass291.06
IUPAC Name4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CSCc2cccc(F)c2)cc1
InChIInChI=1S/C15H14FNS2/c16-14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)15(17)18/h1-8H,9-10H2,(H2,17,18)
InChIKeyAAXDSVIQCJIEJC-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.89
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-[(4-carbamothioylphenyl)methylsulfanylmethyl]benzoic acid
CID 94804925
2-[(3-fluorophenyl)methylsulfanyl]ethanol
CID 12779321
4-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178386
2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
CID 82177952
3-(2-hydroxyethylsulfanylmethyl)benzenecarbothioamide
CID 82178387
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
(2R)-2-amino-3-[(3-fluorophenyl)methylsulfanyl]propan-1-ol
CID 54404619
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
4-[3-(3-fluorophenoxy)propoxy]benzenecarbothioamide
CID 43291028
1-[(3-fluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114654140
6-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbothioamide
CID 43566303
2-[(3-fluorophenyl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767192

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide (CID 82178648) is 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide is NC(=S)c1ccc(CSCc2cccc(F)c2)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The InChIKey is AAXDSVIQCJIEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNS2/c16-14-3-1-2-12(8-14)10-19-9-11-4-6-13(7-5-11)15(17)18/h1-8H,9-10H2,(H2,17,18).
What are the key properties of 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide has a molecular weight of 291.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide is sourced from PubChem (CID 82178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).