(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

C16H13FN2OS — CID 54788707

IUPAC(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-11H,(H2,18,19,20,21)/b10-9+
InChIKeyZXRSTLBLFSUHHJ-MDZDMXLPSA-N
MW300.36 g/mol
LogP3.35
Rot. Bonds3

About (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 54788707) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID54788707
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(F)c1
InChIInChI=1S/C16H13FN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-11H,(H2,18,19,20,21)/b10-9+
InChIKeyZXRSTLBLFSUHHJ-MDZDMXLPSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
(E)-N-[[3-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6128442
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(E)-3-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17142289
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[[3-(2-ethoxyethoxy)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 19628831

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 54788707) is (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(F)c1.
What is the InChIKey of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is ZXRSTLBLFSUHHJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-13-7-4-8-14(11-13)18-16(21)19-15(20)10-9-12-5-2-1-3-6-12/h1-11H,(H2,18,19,20,21)/b10-9+.
What are the key properties of (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 300.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 54788707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).