methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate

C17H24ClN3O4S — CID 9095187

IUPACmethyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C17H24ClN3O4S/c1-10-8-13(18)9-11(2)15(10)25-12(3)16(23)20-21-17(26)19-7-5-6-14(22)24-4/h8-9,12H,5-7H2,1-4H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1
InChIKeyTWBCGNRLONMQHN-GFCCVEGCSA-N
MW401.92 g/mol
LogP2.17
Rot. Bonds7

About methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate

methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate (PubChem CID 9095187) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
PubChem CID9095187
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Namemethyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
SMILESCOC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1c(C)cc(Cl)cc1C
InChIInChI=1S/C17H24ClN3O4S/c1-10-8-13(18)9-11(2)15(10)25-12(3)16(23)20-21-17(26)19-7-5-6-14(22)24-4/h8-9,12H,5-7H2,1-4H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1
InChIKeyTWBCGNRLONMQHN-GFCCVEGCSA-N
XLogP2.17
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate with MolForge

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Related Compounds

methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9094330
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192
N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 34519988
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
N'-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]-2-methyl-5-methylsulfonylbenzohydrazide
CID 42910027
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate (CID 9095187) is methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate is COC(=O)CCCNC(=S)NNC(=O)[C@@H](C)Oc1c(C)cc(Cl)cc1C.
What is the InChIKey of methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
The InChIKey is TWBCGNRLONMQHN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-10-8-13(18)9-11(2)15(10)25-12(3)16(23)20-21-17(26)19-7-5-6-14(22)24-4/h8-9,12H,5-7H2,1-4H3,(H,20,23)(H2,19,21,26)/t12-/m1/s1.
What are the key properties of methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate?
methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate has a molecular weight of 401.92 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate is sourced from PubChem (CID 9095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).