N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide

C17H15Cl2N3O3S — CID 40529986

IUPACN-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Cl2N3O3S/c1-10(25-14-8-7-12(18)9-13(14)19)15(23)21-22-17(26)20-16(24)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,23)(H2,20,22,24,26)/t10-/m0/s1
InChIKeyHTJHTGUCHYJAMG-JTQLQIEISA-N
MW412.30 g/mol
LogP3.10
Rot. Bonds4

About N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide

N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide (PubChem CID 40529986) has the molecular formula C17H15Cl2N3O3S and a molecular weight of 412.30 g/mol. Its IUPAC name is N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
PubChem CID40529986
Molecular FormulaC17H15Cl2N3O3S
Molecular Weight412.30 g/mol
Exact Mass411.02
IUPAC NameN-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H15Cl2N3O3S/c1-10(25-14-8-7-12(18)9-13(14)19)15(23)21-22-17(26)20-16(24)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,23)(H2,20,22,24,26)/t10-/m0/s1
InChIKeyHTJHTGUCHYJAMG-JTQLQIEISA-N
XLogP3.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
(2R)-2-(2,4-dichlorophenoxy)-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]propanamide
CID 41121207
N-[4-[[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamoyl]phenyl]benzamide
CID 2210922
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
2-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]benzoic acid
CID 3349728
N'-[2-(2,4-dichlorophenoxy)propanoyl]-4-propan-2-ylbenzohydrazide
CID 17177533
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169505
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
4-bromo-N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]benzohydrazide
CID 1107974

Frequently Asked Questions

What is the IUPAC name of N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide?
The IUPAC name of N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide (CID 40529986) is N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide?
The InChIKey is HTJHTGUCHYJAMG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15Cl2N3O3S/c1-10(25-14-8-7-12(18)9-13(14)19)15(23)21-22-17(26)20-16(24)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,23)(H2,20,22,24,26)/t10-/m0/s1.
What are the key properties of N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide?
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide has a molecular weight of 412.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 40529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).