2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide

C18H18Cl2N2O2S — CID 5181953

IUPAC2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C18H18Cl2N2O2S/c1-10-4-6-14(8-11(10)2)21-18(25)22-17(23)12(3)24-16-7-5-13(19)9-15(16)20/h4-9,12H,1-3H3,(H2,21,22,23,25)
InChIKeyPQYCUEVNTWGUKF-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.89
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide (PubChem CID 5181953) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
PubChem CID5181953
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
SMILESCc1ccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1C
InChIInChI=1S/C18H18Cl2N2O2S/c1-10-4-6-14(8-11(10)2)21-18(25)22-17(23)12(3)24-16-7-5-13(19)9-15(16)20/h4-9,12H,1-3H3,(H2,21,22,23,25)
InChIKeyPQYCUEVNTWGUKF-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4045497
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
(2R)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867630
(2S)-N-(3-amino-4-methylphenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 28867631
(2R)-N-[4-(carbamothioylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40652778
N-[3-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]furan-2-carboxamide
CID 4274390
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide (CID 5181953) is 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide is Cc1ccc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc1C.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide?
The InChIKey is PQYCUEVNTWGUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-10-4-6-14(8-11(10)2)21-18(25)22-17(23)12(3)24-16-7-5-13(19)9-15(16)20/h4-9,12H,1-3H3,(H2,21,22,23,25).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide has a molecular weight of 397.33 g/mol, XLogP of 4.89, 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-[(3,4-dimethylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 5181953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).