2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide

C17H15Cl2IN2O2S — CID 3980932

IUPAC2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
SMILESCc1cc(I)ccc1NC(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2IN2O2S/c1-9-7-12(20)4-5-14(9)21-17(25)22-16(23)10(2)24-15-6-3-11(18)8-13(15)19/h3-8,10H,1-2H3,(H2,21,22,23,25)
InChIKeyIDUCHTTVXIHQMZ-UHFFFAOYSA-N
MW509.20 g/mol
LogP5.19
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide (PubChem CID 3980932) has the molecular formula C17H15Cl2IN2O2S and a molecular weight of 509.20 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
PubChem CID3980932
Molecular FormulaC17H15Cl2IN2O2S
Molecular Weight509.20 g/mol
Exact Mass507.93
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
SMILESCc1cc(I)ccc1NC(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15Cl2IN2O2S/c1-9-7-12(20)4-5-14(9)21-17(25)22-16(23)10(2)24-15-6-3-11(18)8-13(15)19/h3-8,10H,1-2H3,(H2,21,22,23,25)
InChIKeyIDUCHTTVXIHQMZ-UHFFFAOYSA-N
XLogP5.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 55.19
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-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 42561218
2-(2,4-dichlorophenoxy)-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2953610
2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5188158
3-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-4-methoxybenzamide
CID 1317505
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide (CID 3980932) is 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide is Cc1cc(I)ccc1NC(=S)NC(=O)C(C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide?
The InChIKey is IDUCHTTVXIHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2IN2O2S/c1-9-7-12(20)4-5-14(9)21-17(25)22-16(23)10(2)24-15-6-3-11(18)8-13(15)19/h3-8,10H,1-2H3,(H2,21,22,23,25).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide has a molecular weight of 509.20 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 3980932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).