N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide

C14H17FN2OS2 — CID 83136542

IUPACN-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
SMILESNC(=S)c1cc(NC(=O)CC2CCSCC2)ccc1F
InChIInChI=1S/C14H17FN2OS2/c15-12-2-1-10(8-11(12)14(16)19)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18)
InChIKeyPCHGSEWTLIJCOM-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.93
Rot. Bonds4

About N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide

N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide (PubChem CID 83136542) has the molecular formula C14H17FN2OS2 and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
PubChem CID83136542
Molecular FormulaC14H17FN2OS2
Molecular Weight312.44 g/mol
Exact Mass312.08
IUPAC NameN-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide
SMILESNC(=S)c1cc(NC(=O)CC2CCSCC2)ccc1F
InChIInChI=1S/C14H17FN2OS2/c15-12-2-1-10(8-11(12)14(16)19)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18)
InChIKeyPCHGSEWTLIJCOM-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.93
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

N-(3-amino-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 83146084
2-fluoro-4-[[2-(thian-4-yl)acetyl]amino]benzoic acid
CID 103925741
N-(4-bromo-3-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709494
N-(3-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83144848
N-(3-carbamothioyl-4-fluorophenyl)pentanamide
CID 62316646
N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
N-(3-amino-4-fluorophenyl)-2-cyclobutylacetamide
CID 103805248
N-(3-carbamothioyl-4-fluorophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80722310
N-(5-carbamothioyl-2-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83137569
N-(2-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
CID 83145566
N-(3,5-dimethylphenyl)-2-(thian-4-yl)acetamide
CID 110857463
N-[3-(chloromethyl)phenyl]-2-(thian-4-yl)acetamide
CID 83138099

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide (CID 83136542) is N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide is NC(=S)c1cc(NC(=O)CC2CCSCC2)ccc1F.
What is the InChIKey of N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide?
The InChIKey is PCHGSEWTLIJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS2/c15-12-2-1-10(8-11(12)14(16)19)17-13(18)7-9-3-5-20-6-4-9/h1-2,8-9H,3-7H2,(H2,16,19)(H,17,18).
What are the key properties of N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide?
N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide has a molecular weight of 312.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioyl-4-fluorophenyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).