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

C11H14ClN3O2S — CID 7201415

IUPAC1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1
InChIKeyJDLZCEUYNYHEBA-ZETCQYMHSA-N
MW287.77 g/mol
LogP1.23
Rot. Bonds3

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

1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea (PubChem CID 7201415) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
PubChem CID7201415
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1
InChIKeyJDLZCEUYNYHEBA-ZETCQYMHSA-N
XLogP1.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.23
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-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974
2-(4-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 133249921
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
4-chloro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 24638274
N'-[(2S)-2-(4-chlorophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 684854
N'-[2-(4-tert-butylphenoxy)propanoyl]-4-chlorobenzohydrazide
CID 17046478
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea (CID 7201415) is 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea?
The InChIKey is JDLZCEUYNYHEBA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea?
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea has a molecular weight of 287.77 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 7201415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).