(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C21H19N3O2S — CID 6171188

IUPAC(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)o1
InChIInChI=1S/C21H19N3O2S/c1-15-7-12-19(26-15)13-14-20(25)24-21(27)23-18-10-8-17(9-11-18)22-16-5-3-2-4-6-16/h2-14,22H,1H3,(H2,23,24,25,27)/b14-13+
InChIKeyBEYKMLZPIZIGCZ-BUHFOSPRSA-N
MW377.47 g/mol
LogP4.86
Rot. Bonds5

About (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 6171188) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID6171188
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)o1
InChIInChI=1S/C21H19N3O2S/c1-15-7-12-19(26-15)13-14-20(25)24-21(27)23-18-10-8-17(9-11-18)22-16-5-3-2-4-6-16/h2-14,22H,1H3,(H2,23,24,25,27)/b14-13+
InChIKeyBEYKMLZPIZIGCZ-BUHFOSPRSA-N
XLogP4.86
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4636066
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3375069
(E)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171532
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922656
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171404
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
(E)-3-(5-methylfuran-2-yl)-N-[3-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 24632271
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 6171188) is (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)o1.
What is the InChIKey of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is BEYKMLZPIZIGCZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-7-12-19(26-15)13-14-20(25)24-21(27)23-18-10-8-17(9-11-18)22-16-5-3-2-4-6-16/h2-14,22H,1H3,(H2,23,24,25,27)/b14-13+.
What are the key properties of (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 6171188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).