methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate

C17H24ClN3O3S — CID 3859397

IUPACmethyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNC(=S)Nc1ccc(C)cc1Cl)C(=O)OC
InChIInChI=1S/C17H24ClN3O3S/c1-4-5-6-14(16(23)24-3)20-15(22)10-19-17(25)21-13-8-7-11(2)9-12(13)18/h7-9,14H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyJTXFWHIZWWQALE-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.78
Rot. Bonds8

About methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate (PubChem CID 3859397) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate
PubChem CID3859397
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Namemethyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNC(=S)Nc1ccc(C)cc1Cl)C(=O)OC
InChIInChI=1S/C17H24ClN3O3S/c1-4-5-6-14(16(23)24-3)20-15(22)10-19-17(25)21-13-8-7-11(2)9-12(13)18/h7-9,14H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyJTXFWHIZWWQALE-UHFFFAOYSA-N
XLogP2.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate with MolForge

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Related Compounds

methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
CID 5101773
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
2-amino-N-[2-(2-chloro-4-methylanilino)-2-oxoethyl]acetamide
CID 54928059
2-acetamido-N-(2-chloro-4-methylphenyl)acetamide
CID 47101426
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]hexanoate
CID 103250822
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylamino]-2-methylpropanoate
CID 62011113
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate (CID 3859397) is methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNC(=S)Nc1ccc(C)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate?
The InChIKey is JTXFWHIZWWQALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-4-5-6-14(16(23)24-3)20-15(22)10-19-17(25)21-13-8-7-11(2)9-12(13)18/h7-9,14H,4-6,10H2,1-3H3,(H,20,22)(H2,19,21,25).
What are the key properties of methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate has a molecular weight of 385.92 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3859397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).