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

C16H11Cl2FN2OS — CID 4927313

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN2OS/c17-12-4-2-1-3-10(12)5-8-15(22)21-16(23)20-11-6-7-14(19)13(18)9-11/h1-9H,(H2,20,21,22,23)
InChIKeyIAFSIALELHVTBD-UHFFFAOYSA-N
MW369.25 g/mol
LogP4.66
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 4927313) has the molecular formula C16H11Cl2FN2OS and a molecular weight of 369.25 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID4927313
Molecular FormulaC16H11Cl2FN2OS
Molecular Weight369.25 g/mol
Exact Mass368.00
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H11Cl2FN2OS/c17-12-4-2-1-3-10(12)5-8-15(22)21-16(23)20-11-6-7-14(19)13(18)9-11/h1-9H,(H2,20,21,22,23)
InChIKeyIAFSIALELHVTBD-UHFFFAOYSA-N
XLogP4.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 54.66
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

3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
CID 926921

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 4927313) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is IAFSIALELHVTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN2OS/c17-12-4-2-1-3-10(12)5-8-15(22)21-16(23)20-11-6-7-14(19)13(18)9-11/h1-9H,(H2,20,21,22,23).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 369.25 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 4927313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).