(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide

C18H17IN2OS — CID 1394955

IUPAC(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H17IN2OS/c1-2-14-12-15(19)9-10-16(14)20-18(23)21-17(22)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H2,20,21,22,23)/b11-8+
InChIKeyBPEJNKZFLAEDSY-DHZHZOJOSA-N
MW436.32 g/mol
LogP4.38
Rot. Bonds4

About (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 1394955) has the molecular formula C18H17IN2OS and a molecular weight of 436.32 g/mol. Its IUPAC name is (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID1394955
Molecular FormulaC18H17IN2OS
Molecular Weight436.32 g/mol
Exact Mass436.01
IUPAC Name(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H17IN2OS/c1-2-14-12-15(19)9-10-16(14)20-18(23)21-17(22)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H2,20,21,22,23)/b11-8+
InChIKeyBPEJNKZFLAEDSY-DHZHZOJOSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
CID 1395361
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-ethyl-4-iodophenyl)carbamothioyl]prop-2-enamide
CID 21169618
N-[2-methoxy-4-(3-phenylprop-2-enoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 3335427

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 1394955) is (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide is CCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is BPEJNKZFLAEDSY-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17IN2OS/c1-2-14-12-15(19)9-10-16(14)20-18(23)21-17(22)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H2,20,21,22,23)/b11-8+.
What are the key properties of (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 436.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1394955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).