1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H20ClN3O3S — CID 40647452

IUPAC1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(Cl)c(OCC(=O)NNC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C15H20ClN3O3S/c1-10-4-5-12(16)13(7-10)22-9-14(20)18-19-15(23)17-8-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,23)/t11-/m1/s1
InChIKeyYERWLMYMTFLZPQ-LLVKDONJSA-N
MW357.86 g/mol
LogP1.70
Rot. Bonds5

About 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 40647452) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID40647452
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC Name1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1ccc(Cl)c(OCC(=O)NNC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C15H20ClN3O3S/c1-10-4-5-12(16)13(7-10)22-9-14(20)18-19-15(23)17-8-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,23)/t11-/m1/s1
InChIKeyYERWLMYMTFLZPQ-LLVKDONJSA-N
XLogP1.70
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.70
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-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
2-(2-chloro-5-methylphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 4512257
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4510935
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46420350
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 40647452) is 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1ccc(Cl)c(OCC(=O)NNC(=S)NC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is YERWLMYMTFLZPQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-10-4-5-12(16)13(7-10)22-9-14(20)18-19-15(23)17-8-11-3-2-6-21-11/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,23)/t11-/m1/s1.
What are the key properties of 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 357.86 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40647452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).