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

C17H13IN4O4S — CID 17176369

IUPAC(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H13IN4O4S/c18-14-7-2-1-6-13(14)16(24)20-21-17(27)19-15(23)9-8-11-4-3-5-12(10-11)22(25)26/h1-10H,(H,20,24)(H2,19,21,23,27)/b9-8+
InChIKeyNDSNUVVASWWAPJ-CMDGGOBGSA-N
MW496.29 g/mol
LogP2.55
Rot. Bonds4

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

(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176369) has the molecular formula C17H13IN4O4S and a molecular weight of 496.29 g/mol. Its IUPAC name is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176369
Molecular FormulaC17H13IN4O4S
Molecular Weight496.29 g/mol
Exact Mass495.97
IUPAC Name(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccccc1I
InChIInChI=1S/C17H13IN4O4S/c18-14-7-2-1-6-13(14)16(24)20-21-17(27)19-15(23)9-8-11-4-3-5-12(10-11)22(25)26/h1-10H,(H,20,24)(H2,19,21,23,27)/b9-8+
InChIKeyNDSNUVVASWWAPJ-CMDGGOBGSA-N
XLogP2.55
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-phenylprop-2-enamide
CID 6122714
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458
(E)-N-[(cyclohexanecarbonylamino)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176422
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314025
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176369) is (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)NNC(=O)c1ccccc1I.
What is the InChIKey of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is NDSNUVVASWWAPJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13IN4O4S/c18-14-7-2-1-6-13(14)16(24)20-21-17(27)19-15(23)9-8-11-4-3-5-12(10-11)22(25)26/h1-10H,(H,20,24)(H2,19,21,23,27)/b9-8+.
What are the key properties of (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 496.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).