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

C17H16N4O3S2 — CID 3718285

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1
InChIInChI=1S/C17H16N4O3S2/c1-11(22)18-16(25)19-12-4-6-13(7-5-12)20-17(26)21-15(23)9-8-14-3-2-10-24-14/h2-10H,1H3,(H2,18,19,22,25)(H2,20,21,23,26)
InChIKeyNFJGUDCXRIDVNB-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.64
Rot. Bonds4

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

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 3718285) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID3718285
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1
InChIInChI=1S/C17H16N4O3S2/c1-11(22)18-16(25)19-12-4-6-13(7-5-12)20-17(26)21-15(23)9-8-14-3-2-10-24-14/h2-10H,1H3,(H2,18,19,22,25)(H2,20,21,23,26)
InChIKeyNFJGUDCXRIDVNB-UHFFFAOYSA-N
XLogP2.64
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(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-[(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
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4927303
4-tert-butyl-N-[4-[[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]benzamide
CID 4510733
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
3-(furan-2-yl)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3881704

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 3718285) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C=Cc2ccco2)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is NFJGUDCXRIDVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-11(22)18-16(25)19-12-4-6-13(7-5-12)20-17(26)21-15(23)9-8-14-3-2-10-24-14/h2-10H,1H3,(H2,18,19,22,25)(H2,20,21,23,26).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 388.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 3718285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).