2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide

C16H13Cl2N3O5S — CID 5188158

IUPAC2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13Cl2N3O5S/c1-8(26-14-5-2-9(17)6-11(14)18)15(23)20-16(27)19-12-7-10(21(24)25)3-4-13(12)22/h2-8,22H,1H3,(H2,19,20,23,27)
InChIKeyVCQZBLSYQYFUKV-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.89
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide (PubChem CID 5188158) has the molecular formula C16H13Cl2N3O5S and a molecular weight of 430.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
PubChem CID5188158
Molecular FormulaC16H13Cl2N3O5S
Molecular Weight430.27 g/mol
Exact Mass429.00
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13Cl2N3O5S/c1-8(26-14-5-2-9(17)6-11(14)18)15(23)20-16(27)19-12-7-10(21(24)25)3-4-13(12)22/h2-8,22H,1H3,(H2,19,20,23,27)
InChIKeyVCQZBLSYQYFUKV-UHFFFAOYSA-N
XLogP3.89
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-(2,4-dichlorophenoxy)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]propanamide
CID 5185381
(2S)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 42561218
(2S)-2-(2,4-dichlorophenoxy)-N-(2-methyl-4-nitrophenyl)propanamide
CID 7278991
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 7865912
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
2-(2,4-dichlorophenoxy)-N-[(4-iodo-2-methylphenyl)carbamothioyl]propanamide
CID 3980932
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)propanoate
CID 23958969
(E)-N-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187369

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide (CID 5188158) is 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide?
The InChIKey is VCQZBLSYQYFUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5S/c1-8(26-14-5-2-9(17)6-11(14)18)15(23)20-16(27)19-12-7-10(21(24)25)3-4-13(12)22/h2-8,22H,1H3,(H2,19,20,23,27).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide has a molecular weight of 430.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]propanamide is sourced from PubChem (CID 5188158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).