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

C16H14IN3O3S — CID 6291665

IUPAC(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccccc2I)o1
InChIInChI=1S/C16H14IN3O3S/c1-10-6-7-11(23-10)8-9-14(21)18-16(24)20-19-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,22)(H2,18,20,21,24)/b9-8+
InChIKeySRTNJYLIOCORTH-CMDGGOBGSA-N
MW455.28 g/mol
LogP2.54
Rot. Bonds3

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

(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 6291665) has the molecular formula C16H14IN3O3S and a molecular weight of 455.28 g/mol. Its IUPAC name is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID6291665
Molecular FormulaC16H14IN3O3S
Molecular Weight455.28 g/mol
Exact Mass454.98
IUPAC Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccccc2I)o1
InChIInChI=1S/C16H14IN3O3S/c1-10-6-7-11(23-10)8-9-14(21)18-16(24)20-19-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,22)(H2,18,20,21,24)/b9-8+
InChIKeySRTNJYLIOCORTH-CMDGGOBGSA-N
XLogP2.54
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.28
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(carbamothioylamino)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5171736
3-(5-methylfuran-2-yl)-N-[(thiophene-2-carbonylamino)carbamothioyl]prop-2-enamide
CID 5179745
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122714
2-methyl-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 909150
2-chloro-N'-[3-(5-methylfuran-2-yl)prop-2-enoyl]benzohydrazide
CID 932790
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]prop-2-enamide
CID 5192249
3-(5-methylfuran-2-yl)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]prop-2-enamide
CID 5188151
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5179748
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176369
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922656
2-iodo-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6898812

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 6291665) is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccccc2I)o1.
What is the InChIKey of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is SRTNJYLIOCORTH-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H14IN3O3S/c1-10-6-7-11(23-10)8-9-14(21)18-16(24)20-19-15(22)12-4-2-3-5-13(12)17/h2-9H,1H3,(H,19,22)(H2,18,20,21,24)/b9-8+.
What are the key properties of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 455.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 6291665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).