1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea

C10H11Cl2N3O2S — CID 4502855

IUPAC1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2N3O2S/c1-13-10(18)15-14-9(16)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyRAABFXCEVUNBSW-UHFFFAOYSA-N
MW308.19 g/mol
LogP1.50
Rot. Bonds3

About 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea

1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea (PubChem CID 4502855) has the molecular formula C10H11Cl2N3O2S and a molecular weight of 308.19 g/mol. Its IUPAC name is 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea
PubChem CID4502855
Molecular FormulaC10H11Cl2N3O2S
Molecular Weight308.19 g/mol
Exact Mass306.99
IUPAC Name1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C10H11Cl2N3O2S/c1-13-10(18)15-14-9(16)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,16)(H2,13,15,18)
InChIKeyRAABFXCEVUNBSW-UHFFFAOYSA-N
XLogP1.50
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 51.50
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

2-(2,5-dichlorophenoxy)-N-[4-(methylcarbamoylamino)phenyl]acetamide
CID 46518487
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 19167991
N'-[2-(2,5-dichlorophenoxy)acetyl]-2,4-dimethylbenzohydrazide
CID 24563273
2-(2,5-dichlorophenoxy)-N-(2-hydroxypropyl)acetamide
CID 43394146
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N'-[2-(2,5-dichlorophenoxy)acetyl]-2-(4-methoxyanilino)acetohydrazide
CID 18206228
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
2-(2,5-dichlorophenoxy)-N-[2-[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]ethylideneamino]acetamide
CID 5222965
N-(4-amino-2-chlorophenyl)-2-(2,5-dichlorophenoxy)acetamide
CID 28542842
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 47115759
2-(2,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 19165328
1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
CID 3372799

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea (CID 4502855) is 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea?
The InChIKey is RAABFXCEVUNBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O2S/c1-13-10(18)15-14-9(16)5-17-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,16)(H2,13,15,18).
What are the key properties of 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea?
1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea has a molecular weight of 308.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dichlorophenoxy)acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 4502855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).