methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate

C16H22ClN3O2S — CID 100630725

IUPACmethyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCCCN2CCCC2)c1
InChIInChI=1S/C16H22ClN3O2S/c1-22-15(21)12-5-6-13(17)14(11-12)19-16(23)18-7-4-10-20-8-2-3-9-20/h5-6,11H,2-4,7-10H2,1H3,(H2,18,19,23)
InChIKeyLWNNLDJXOCCNGW-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.90
Rot. Bonds6

About methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate

methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 100630725) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
PubChem CID100630725
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Namemethyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)NCCCN2CCCC2)c1
InChIInChI=1S/C16H22ClN3O2S/c1-22-15(21)12-5-6-13(17)14(11-12)19-16(23)18-7-4-10-20-8-2-3-9-20/h5-6,11H,2-4,7-10H2,1H3,(H2,18,19,23)
InChIKeyLWNNLDJXOCCNGW-UHFFFAOYSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 4-chloro-3-[3-(4-methylphenyl)propylcarbamothioylamino]benzoate
CID 100612062
methyl 4-chloro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylcarbamothioylamino]benzoate
CID 100749245
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
methyl 3-[[2-(azepan-1-yl)-2-oxoacetyl]amino]-4-chlorobenzoate
CID 108986672
methyl 4-chloro-3-[[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]carbamothioylamino]benzoate
CID 100769833
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate (CID 100630725) is methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=S)NCCCN2CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is LWNNLDJXOCCNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-22-15(21)12-5-6-13(17)14(11-12)19-16(23)18-7-4-10-20-8-2-3-9-20/h5-6,11H,2-4,7-10H2,1H3,(H2,18,19,23).
What are the key properties of methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate?
methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 355.89 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(3-pyrrolidin-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100630725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).