(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide

C16H14IN3OS — CID 21216570

IUPAC(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(I)cnc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H14IN3OS/c1-11-9-13(17)10-18-15(11)20-16(22)19-14(21)8-7-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/b8-7+
InChIKeyIBIKVMJFAWYZTL-BQYQJAHWSA-N
MW423.28 g/mol
LogP3.52
Rot. Bonds3

About (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 21216570) has the molecular formula C16H14IN3OS and a molecular weight of 423.28 g/mol. Its IUPAC name is (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID21216570
Molecular FormulaC16H14IN3OS
Molecular Weight423.28 g/mol
Exact Mass422.99
IUPAC Name(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(I)cnc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H14IN3OS/c1-11-9-13(17)10-18-15(11)20-16(22)19-14(21)8-7-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/b8-7+
InChIKeyIBIKVMJFAWYZTL-BQYQJAHWSA-N
XLogP3.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.28
LogP ≤ 53.52
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-iodo-3-methyl-2-pyridinyl)-3-phenylprop-2-enamide
CID 17374734
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 21216550
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4108258
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 21216515
3,5-diiodo-2-(3-phenylprop-2-enoylcarbamothioylamino)benzoic acid
CID 3251568
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide (CID 21216570) is (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1cc(I)cnc1NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is IBIKVMJFAWYZTL-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H14IN3OS/c1-11-9-13(17)10-18-15(11)20-16(22)19-14(21)8-7-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/b8-7+.
What are the key properties of (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 423.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 21216570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).