N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C14H10ClFN2OS2 — CID 4927312

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2OS2/c15-11-8-9(3-5-12(11)16)17-14(20)18-13(19)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20)
InChIKeyMZLUARXHBHXWMP-UHFFFAOYSA-N
MW340.83 g/mol
LogP4.07
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4927312) has the molecular formula C14H10ClFN2OS2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4927312
Molecular FormulaC14H10ClFN2OS2
Molecular Weight340.83 g/mol
Exact Mass339.99
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2OS2/c15-11-8-9(3-5-12(11)16)17-14(20)18-13(19)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20)
InChIKeyMZLUARXHBHXWMP-UHFFFAOYSA-N
XLogP4.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3396859
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234868
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208021
N-(3-amino-4-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 76932979
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(Z)-N-(4-chloro-2-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 22306140
(E)-N-(3-chlorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 922964
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 4927312) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MZLUARXHBHXWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS2/c15-11-8-9(3-5-12(11)16)17-14(20)18-13(19)6-4-10-2-1-7-21-10/h1-8H,(H2,17,18,19,20).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 340.83 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4927312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).