N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C16H12ClFN2OS — CID 920811

IUPACN-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-12-4-8-14(9-5-12)19-16(22)20-15(21)10-3-11-1-6-13(18)7-2-11/h1-10H,(H2,19,20,21,22)
InChIKeyIPDMABAEQJSGKS-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.01
Rot. Bonds3

About N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 920811) has the molecular formula C16H12ClFN2OS and a molecular weight of 334.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID920811
Molecular FormulaC16H12ClFN2OS
Molecular Weight334.80 g/mol
Exact Mass334.03
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClFN2OS/c17-12-4-8-14(9-5-12)19-16(22)20-15(21)10-3-11-1-6-13(18)7-2-11/h1-10H,(H2,19,20,21,22)
InChIKeyIPDMABAEQJSGKS-UHFFFAOYSA-N
XLogP4.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.01
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-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
(E)-3-(4-fluorophenyl)-N-[(4-iodophenyl)carbamothioyl]prop-2-enamide
CID 1119090
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
(E)-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1284374
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
(E)-N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195677
(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195825
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 920811) is N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IPDMABAEQJSGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2OS/c17-12-4-8-14(9-5-12)19-16(22)20-15(21)10-3-11-1-6-13(18)7-2-11/h1-10H,(H2,19,20,21,22).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 334.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 920811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).