1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea

C18H19Cl2N3O2S — CID 8770339

IUPAC1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2N3O2S/c1-10-8-14(20)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-13(19)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m1/s1
InChIKeyTVJSFLBDZBRDMQ-GFCCVEGCSA-N
MW412.34 g/mol
LogP4.40
Rot. Bonds4

About 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea

1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 8770339) has the molecular formula C18H19Cl2N3O2S and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID8770339
Molecular FormulaC18H19Cl2N3O2S
Molecular Weight412.34 g/mol
Exact Mass411.06
IUPAC Name1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2N3O2S/c1-10-8-14(20)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-13(19)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m1/s1
InChIKeyTVJSFLBDZBRDMQ-GFCCVEGCSA-N
XLogP4.40
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.40
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-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea
CID 1295614
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9095187
N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 34519988
1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238479
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957216
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea (CID 8770339) is 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea is Cc1cc(Cl)cc(C)c1O[C@H](C)C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is TVJSFLBDZBRDMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S/c1-10-8-14(20)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-13(19)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 412.34 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 8770339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).