(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide

C18H17IN2OS — CID 17274609

IUPAC(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)cc(C)c1I
InChIInChI=1S/C18H17IN2OS/c1-12-10-15(11-13(2)17(12)19)20-18(23)21-16(22)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b9-8+
InChIKeyCTNHUIMHNJDSKD-CMDGGOBGSA-N
MW436.32 g/mol
LogP4.43
Rot. Bonds3

About (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 17274609) has the molecular formula C18H17IN2OS and a molecular weight of 436.32 g/mol. Its IUPAC name is (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID17274609
Molecular FormulaC18H17IN2OS
Molecular Weight436.32 g/mol
Exact Mass436.01
IUPAC Name(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)cc(C)c1I
InChIInChI=1S/C18H17IN2OS/c1-12-10-15(11-13(2)17(12)19)20-18(23)21-16(22)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b9-8+
InChIKeyCTNHUIMHNJDSKD-CMDGGOBGSA-N
XLogP4.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.43
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
(E)-N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-phenylprop-2-enamide
CID 21216570
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
(E)-N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1394955
3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4108258

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 17274609) is (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide is Cc1cc(NC(=S)NC(=O)/C=C/c2ccccc2)cc(C)c1I.
What is the InChIKey of (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is CTNHUIMHNJDSKD-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17IN2OS/c1-12-10-15(11-13(2)17(12)19)20-18(23)21-16(22)9-8-14-6-4-3-5-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b9-8+.
What are the key properties of (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 436.32 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 17274609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).