N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide

C17H16ClIN2O2S — CID 2283172

IUPACN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1
InChIInChI=1S/C17H16ClIN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24)
InChIKeyYDISNOZFQGJXPU-UHFFFAOYSA-N
MW474.75 g/mol
LogP4.86
Rot. Bonds5

About N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide

N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide (PubChem CID 2283172) has the molecular formula C17H16ClIN2O2S and a molecular weight of 474.75 g/mol. Its IUPAC name is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
PubChem CID2283172
Molecular FormulaC17H16ClIN2O2S
Molecular Weight474.75 g/mol
Exact Mass473.97
IUPAC NameN-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1
InChIInChI=1S/C17H16ClIN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24)
InChIKeyYDISNOZFQGJXPU-UHFFFAOYSA-N
XLogP4.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 54.86
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

N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
N-(2-chloro-4-hydroxyphenyl)-3-propoxybenzamide
CID 64789293
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[(2-bromophenyl)carbamothioyl]-3-propoxybenzamide
CID 4960310
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
3-(2-ethoxyethoxy)-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 17139885
N-[(2-ethyl-4-iodophenyl)carbamothioyl]-3-methoxybenzamide
CID 1396521
N-[(2,3-dichlorophenyl)carbamothioyl]-3-ethoxybenzamide
CID 1227601
N-(2-chloro-4-iodophenyl)-3-methoxybenzamide
CID 1371600
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772
3-butoxy-N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 3524960
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide (CID 2283172) is N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2Cl)c1.
What is the InChIKey of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide?
The InChIKey is YDISNOZFQGJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN2O2S/c1-2-8-23-13-5-3-4-11(9-13)16(22)21-17(24)20-15-7-6-12(19)10-14(15)18/h3-7,9-10H,2,8H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide?
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide has a molecular weight of 474.75 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-iodophenyl)carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 2283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).