N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide

C17H15ClIN3O3S — CID 3526161

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C17H15ClIN3O3S/c1-10-8-11(18)6-7-14(10)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-13(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyAVVOSHAKYKDISX-UHFFFAOYSA-N
MW503.75 g/mol
LogP2.97
Rot. Bonds4

About N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide (PubChem CID 3526161) has the molecular formula C17H15ClIN3O3S and a molecular weight of 503.75 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
PubChem CID3526161
Molecular FormulaC17H15ClIN3O3S
Molecular Weight503.75 g/mol
Exact Mass502.96
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
SMILESCc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1I
InChIInChI=1S/C17H15ClIN3O3S/c1-10-8-11(18)6-7-14(10)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-13(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26)
InChIKeyAVVOSHAKYKDISX-UHFFFAOYSA-N
XLogP2.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.75
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953177
N-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3528834
2-iodo-N-[[(2-phenoxyacetyl)amino]carbamothioyl]benzamide
CID 3519138
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179503
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950468

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide (CID 3526161) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide is Cc1cc(Cl)ccc1OCC(=O)NNC(=S)NC(=O)c1ccccc1I.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
The InChIKey is AVVOSHAKYKDISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClIN3O3S/c1-10-8-11(18)6-7-14(10)25-9-15(23)21-22-17(26)20-16(24)12-4-2-3-5-13(12)19/h2-8H,9H2,1H3,(H,21,23)(H2,20,22,24,26).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide has a molecular weight of 503.75 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide is sourced from PubChem (CID 3526161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).