(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

C18H20N2O3S — CID 884603

IUPAC(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C18H20N2O3S/c1-3-12(2)13-6-8-16(21)15(11-13)19-18(24)20-17(22)9-7-14-5-4-10-23-14/h4-12,21H,3H2,1-2H3,(H2,19,20,22,24)/b9-7+/t12-/m0/s1
InChIKeyQUBDAKZNOSKPAB-CRALRDPISA-N
MW344.44 g/mol
LogP4.03
Rot. Bonds5

About (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 884603) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID884603
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1
InChIInChI=1S/C18H20N2O3S/c1-3-12(2)13-6-8-16(21)15(11-13)19-18(24)20-17(22)9-7-14-5-4-10-23-14/h4-12,21H,3H2,1-2H3,(H2,19,20,22,24)/b9-7+/t12-/m0/s1
InChIKeyQUBDAKZNOSKPAB-CRALRDPISA-N
XLogP4.03
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(furan-2-yl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 884378
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035
(E)-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17114338
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 26019872
3-(furan-2-yl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884048
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 6169787
(E)-N-[(2-fluoro-4-iodophenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 22776560
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-4-methoxybenzoic acid
CID 17099408

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 884603) is (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccco2)c1.
What is the InChIKey of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is QUBDAKZNOSKPAB-CRALRDPISA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-12(2)13-6-8-16(21)15(11-13)19-18(24)20-17(22)9-7-14-5-4-10-23-14/h4-12,21H,3H2,1-2H3,(H2,19,20,22,24)/b9-7+/t12-/m0/s1.
What are the key properties of (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 344.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 884603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).