N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

C19H14Cl3N3O2S2 — CID 4551980

IUPACN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H14Cl3N3O2S2/c1-10(27-16-7-6-13(21)8-14(16)22)17(26)24-18(28)25-19-23-15(9-29-19)11-2-4-12(20)5-3-11/h2-10H,1H3,(H2,23,24,25,26,28)
InChIKeyQSUQSGLUJHFRRF-UHFFFAOYSA-N
MW486.83 g/mol
LogP6.05
Rot. Bonds5

About N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 4551980) has the molecular formula C19H14Cl3N3O2S2 and a molecular weight of 486.83 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID4551980
Molecular FormulaC19H14Cl3N3O2S2
Molecular Weight486.83 g/mol
Exact Mass484.96
IUPAC NameN-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H14Cl3N3O2S2/c1-10(27-16-7-6-13(21)8-14(16)22)17(26)24-18(28)25-19-23-15(9-29-19)11-2-4-12(20)5-3-11/h2-10H,1H3,(H2,23,24,25,26,28)
InChIKeyQSUQSGLUJHFRRF-UHFFFAOYSA-N
XLogP6.05
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 2917163
2-(2,4-dichlorophenoxy)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]propanamide
CID 4547348
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7939457
2-(4-chloro-2-methylphenoxy)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4192388
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 19194806
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
2-(4-chloro-2-methylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19194808
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 4551980) is N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is QSUQSGLUJHFRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O2S2/c1-10(27-16-7-6-13(21)8-14(16)22)17(26)24-18(28)25-19-23-15(9-29-19)11-2-4-12(20)5-3-11/h2-10H,1H3,(H2,23,24,25,26,28).
What are the key properties of N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 486.83 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 4551980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).