1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea

C11H13Cl2N3O2S — CID 40640579

IUPAC1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N3O2S/c1-6(10(17)15-16-11(19)14-2)18-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,15,17)(H2,14,16,19)/t6-/m0/s1
InChIKeySQALJBGQYIISHX-LURJTMIESA-N
MW322.22 g/mol
LogP1.89
Rot. Bonds3

About 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea

1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea (PubChem CID 40640579) has the molecular formula C11H13Cl2N3O2S and a molecular weight of 322.22 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
PubChem CID40640579
Molecular FormulaC11H13Cl2N3O2S
Molecular Weight322.22 g/mol
Exact Mass321.01
IUPAC Name1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl2N3O2S/c1-6(10(17)15-16-11(19)14-2)18-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,15,17)(H2,14,16,19)/t6-/m0/s1
InChIKeySQALJBGQYIISHX-LURJTMIESA-N
XLogP1.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.89
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

1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
N-[[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamothioyl]benzamide
CID 40529986
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
(2S)-2-(2,4-dichlorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 7046351
2-(2,4-dichlorophenoxy)-N'-[2-(2,4-dichlorophenoxy)acetyl]propanehydrazide
CID 3120230
2-(2,4-dichlorophenoxy)-N'-(2,2,2-trifluoroacetyl)propanehydrazide
CID 3349726
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 43004127

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea (CID 40640579) is 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea?
The InChIKey is SQALJBGQYIISHX-LURJTMIESA-N. The full InChI is InChI=1S/C11H13Cl2N3O2S/c1-6(10(17)15-16-11(19)14-2)18-9-4-3-7(12)5-8(9)13/h3-6H,1-2H3,(H,15,17)(H2,14,16,19)/t6-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea?
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea has a molecular weight of 322.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 40640579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).