methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate

C19H21ClN2O3S — CID 100706696

IUPACmethyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)N[C@H](C)COc2ccccc2C)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-12-6-4-5-7-17(12)25-11-13(2)21-19(26)22-14-8-9-16(20)15(10-14)18(23)24-3/h4-10,13H,11H2,1-3H3,(H2,21,22,26)/t13-/m1/s1
InChIKeyUQLMSDAOFGGAKO-CYBMUJFWSA-N
MW392.91 g/mol
LogP4.19
Rot. Bonds6

About methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate

methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate (PubChem CID 100706696) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
PubChem CID100706696
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Namemethyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)N[C@H](C)COc2ccccc2C)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-12-6-4-5-7-17(12)25-11-13(2)21-19(26)22-14-8-9-16(20)15(10-14)18(23)24-3/h4-10,13H,11H2,1-3H3,(H2,21,22,26)/t13-/m1/s1
InChIKeyUQLMSDAOFGGAKO-CYBMUJFWSA-N
XLogP4.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
ethyl 2-chloro-4-[[(2R)-1-(2-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100751752
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
2-chloro-5-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4507057
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate (CID 100706696) is methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)N[C@H](C)COc2ccccc2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The InChIKey is UQLMSDAOFGGAKO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-12-6-4-5-7-17(12)25-11-13(2)21-19(26)22-14-8-9-16(20)15(10-14)18(23)24-3/h4-10,13H,11H2,1-3H3,(H2,21,22,26)/t13-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate?
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate has a molecular weight of 392.91 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100706696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).