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

C16H13N3O2S — CID 922656

IUPAC(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C#N)o1
InChIInChI=1S/C16H13N3O2S/c1-11-6-7-13(21-11)8-9-15(20)19-16(22)18-14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H2,18,19,20,22)/b9-8+
InChIKeyNRSZZWUIGKHJIX-CMDGGOBGSA-N
MW311.37 g/mol
LogP2.99
Rot. Bonds3

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

(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 922656) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID922656
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C#N)o1
InChIInChI=1S/C16H13N3O2S/c1-11-6-7-13(21-11)8-9-15(20)19-16(22)18-14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H2,18,19,20,22)/b9-8+
InChIKeyNRSZZWUIGKHJIX-CMDGGOBGSA-N
XLogP2.99
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
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-[(2-cyanophenyl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17103641
3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922669
(E)-3-(5-methylfuran-2-yl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922670
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
3-(5-methylfuran-2-yl)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4635376
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3375069
(E)-N'-[2-(2-cyanophenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 26888241
N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
N-[(2-cyanophenyl)carbamothioyl]butanamide
CID 833253

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 922656) is (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C#N)o1.
What is the InChIKey of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is NRSZZWUIGKHJIX-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-6-7-13(21-11)8-9-15(20)19-16(22)18-14-5-3-2-4-12(14)10-17/h2-9H,1H3,(H2,18,19,20,22)/b9-8+.
What are the key properties of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 311.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 922656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).