3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide

C14H9Cl3N2O2S — CID 1040009

IUPAC3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O2S/c15-8-6-10(16)13(11(17)7-8)19-14(22)18-12(20)4-3-9-2-1-5-21-9/h1-7H,(H2,18,19,20,22)
InChIKeyZAABPWLJOGVIQA-UHFFFAOYSA-N
MW375.66 g/mol
LogP4.77
Rot. Bonds3

About 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide (PubChem CID 1040009) has the molecular formula C14H9Cl3N2O2S and a molecular weight of 375.66 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
PubChem CID1040009
Molecular FormulaC14H9Cl3N2O2S
Molecular Weight375.66 g/mol
Exact Mass373.95
IUPAC Name3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccco1)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl3N2O2S/c15-8-6-10(16)13(11(17)7-8)19-14(22)18-12(20)4-3-9-2-1-5-21-9/h1-7H,(H2,18,19,20,22)
InChIKeyZAABPWLJOGVIQA-UHFFFAOYSA-N
XLogP4.77
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.66
LogP ≤ 54.77
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

(E)-3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide
CID 1040010
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1345270
(E)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6134681
(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2205813
(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide (CID 1040009) is 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccco1)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is ZAABPWLJOGVIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O2S/c15-8-6-10(16)13(11(17)7-8)19-14(22)18-12(20)4-3-9-2-1-5-21-9/h1-7H,(H2,18,19,20,22).
What are the key properties of 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 375.66 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[(2,4,6-trichlorophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1040009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).