3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

C19H22N4O4S2 — CID 3881704

IUPAC3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)CC1
InChIInChI=1S/C19H22N4O4S2/c1-29(25,26)23-12-10-22(11-13-23)16-6-4-15(5-7-16)20-19(28)21-18(24)9-8-17-3-2-14-27-17/h2-9,14H,10-13H2,1H3,(H2,20,21,24,28)
InChIKeyBMXCIHGNNALWPZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.89
Rot. Bonds5

About 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3881704) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID3881704
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)CC1
InChIInChI=1S/C19H22N4O4S2/c1-29(25,26)23-12-10-22(11-13-23)16-6-4-15(5-7-16)20-19(28)21-18(24)9-8-17-3-2-14-27-17/h2-9,14H,10-13H2,1H3,(H2,20,21,24,28)
InChIKeyBMXCIHGNNALWPZ-UHFFFAOYSA-N
XLogP1.89
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17116375
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(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
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21170068
(E)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 954608
(E)-3-(furan-2-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 6110387
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-[(4-butylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2904238
(E)-3-(furan-2-yl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050595

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (CID 3881704) is 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)CC1.
What is the InChIKey of 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is BMXCIHGNNALWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-29(25,26)23-12-10-22(11-13-23)16-6-4-15(5-7-16)20-19(28)21-18(24)9-8-17-3-2-14-27-17/h2-9,14H,10-13H2,1H3,(H2,20,21,24,28).
What are the key properties of 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?
3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3881704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).