N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide

C17H17IN2O2S — CID 1396521

IUPACN-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H17IN2O2S/c1-3-11-9-13(18)7-8-15(11)19-17(23)20-16(21)12-5-4-6-14(10-12)22-2/h4-10H,3H2,1-2H3,(H2,19,20,21,23)
InChIKeyFMWSWSRYYQQOIX-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.99
Rot. Bonds4

About N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide

N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide (PubChem CID 1396521) has the molecular formula C17H17IN2O2S and a molecular weight of 440.31 g/mol. Its IUPAC name is N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
PubChem CID1396521
Molecular FormulaC17H17IN2O2S
Molecular Weight440.31 g/mol
Exact Mass440.01
IUPAC NameN-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(OC)c1
InChIInChI=1S/C17H17IN2O2S/c1-3-11-9-13(18)7-8-15(11)19-17(23)20-16(21)12-5-4-6-14(10-12)22-2/h4-10H,3H2,1-2H3,(H2,19,20,21,23)
InChIKeyFMWSWSRYYQQOIX-UHFFFAOYSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
CID 2283172
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
CID 1395361
N-(2-chloro-4-iodophenyl)-3-methoxybenzamide
CID 1371600
N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
2-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 6945257
N-(5-iodo-2-methylphenyl)-3-methoxybenzamide
CID 1047120
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
3-bromo-N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 1018544
N-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-3-methoxybenzamide
CID 21216525
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide (CID 1396521) is N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide is CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide?
The InChIKey is FMWSWSRYYQQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2S/c1-3-11-9-13(18)7-8-15(11)19-17(23)20-16(21)12-5-4-6-14(10-12)22-2/h4-10H,3H2,1-2H3,(H2,19,20,21,23).
What are the key properties of N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide?
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide has a molecular weight of 440.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 1396521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).