methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate

C19H28ClN3O2S — CID 133216767

IUPACmethyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2CC(C)CC(C)C2)ccc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-13-9-14(2)12-23(11-13)8-4-7-21-19(26)22-15-5-6-17(20)16(10-15)18(24)25-3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H2,21,22,26)
InChIKeyPYXSAZQSIVXRMX-UHFFFAOYSA-N
MW397.97 g/mol
LogP3.78
Rot. Bonds6

About methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate

methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 133216767) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
PubChem CID133216767
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cc(NC(=S)NCCCN2CC(C)CC(C)C2)ccc1Cl
InChIInChI=1S/C19H28ClN3O2S/c1-13-9-14(2)12-23(11-13)8-4-7-21-19(26)22-15-5-6-17(20)16(10-15)18(24)25-3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H2,21,22,26)
InChIKeyPYXSAZQSIVXRMX-UHFFFAOYSA-N
XLogP3.78
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 53.78
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
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
methyl 2-chloro-5-[3-(2-methyl-2,3-dihydroindol-1-yl)propylcarbamothioylamino]benzoate
CID 133216899
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
ethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]-3-methylbenzoate
CID 133216774

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate (CID 133216767) is methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate is COC(=O)c1cc(NC(=S)NCCCN2CC(C)CC(C)C2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is PYXSAZQSIVXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2S/c1-13-9-14(2)12-23(11-13)8-4-7-21-19(26)22-15-5-6-17(20)16(10-15)18(24)25-3/h5-6,10,13-14H,4,7-9,11-12H2,1-3H3,(H2,21,22,26).
What are the key properties of methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 397.97 g/mol, XLogP of 3.78, 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-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 133216767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).