(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide

C17H14IN3O2S — CID 6122714

IUPAC(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H14IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-11H,(H,20,23)(H2,19,21,22,24)/b11-10+
InChIKeyBUIGHMBMRFVUQG-ZHACJKMWSA-N
MW451.29 g/mol
LogP2.64
Rot. Bonds3

About (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 6122714) has the molecular formula C17H14IN3O2S and a molecular weight of 451.29 g/mol. Its IUPAC name is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
PubChem CID6122714
Molecular FormulaC17H14IN3O2S
Molecular Weight451.29 g/mol
Exact Mass450.99
IUPAC Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H14IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-11H,(H,20,23)(H2,19,21,22,24)/b11-10+
InChIKeyBUIGHMBMRFVUQG-ZHACJKMWSA-N
XLogP2.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176369
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6291665
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555565
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-iodobenzohydrazide
CID 17227221
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
(E)-3-(4-fluorophenyl)-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6233415
(E)-3-(4-ethoxyphenyl)-N-[[(2-methoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17227688
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
2-iodo-N-[[(2-prop-2-enoxybenzoyl)amino]carbamothioyl]benzamide
CID 4929459
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide (CID 6122714) is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccccc1I.
What is the InChIKey of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is BUIGHMBMRFVUQG-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H14IN3O2S/c18-14-9-5-4-8-13(14)16(23)20-21-17(24)19-15(22)11-10-12-6-2-1-3-7-12/h1-11H,(H,20,23)(H2,19,21,22,24)/b11-10+.
What are the key properties of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 451.29 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6122714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).