1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea

C17H17Cl2N3O2S — CID 7010205

IUPAC1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H17Cl2N3O2S/c1-11(24-15-8-7-13(18)9-14(15)19)16(23)21-22-17(25)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1
InChIKeyOZDOZUZCTZQUMQ-LLVKDONJSA-N
MW398.32 g/mol
LogP3.46
Rot. Bonds5

About 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea

1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea (PubChem CID 7010205) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
PubChem CID7010205
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
SMILESC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H17Cl2N3O2S/c1-11(24-15-8-7-13(18)9-14(15)19)16(23)21-22-17(25)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1
InChIKeyOZDOZUZCTZQUMQ-LLVKDONJSA-N
XLogP3.46
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
N-benzyl-2-(2-bromo-4-chlorophenoxy)propanamide
CID 4981350
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
2-[2-(2,4-dichlorophenoxy)propanoylamino]-3-phenylpropanoic acid
CID 3454202
2-(2,4-dichlorophenoxy)-N-[[3-(dimethylamino)phenyl]methyl]propanamide
CID 71229942
2-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]benzoic acid
CID 3349728
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea (CID 7010205) is 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea is C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea?
The InChIKey is OZDOZUZCTZQUMQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c1-11(24-15-8-7-13(18)9-14(15)19)16(23)21-22-17(25)20-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,21,23)(H2,20,22,25)/t11-/m1/s1.
What are the key properties of 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea?
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea has a molecular weight of 398.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 7010205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).