methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate

C19H29N3O2S — CID 100631697

IUPACmethyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCC(C)CC2)c1C
InChIInChI=1S/C19H29N3O2S/c1-14-8-12-22(13-9-14)11-5-10-20-19(25)21-17-7-4-6-16(15(17)2)18(23)24-3/h4,6-7,14H,5,8-13H2,1-3H3,(H2,20,21,25)
InChIKeyBECZWDUGCRFLCY-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.19
Rot. Bonds6

About methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate

methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 100631697) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
PubChem CID100631697
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Namemethyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCN2CCC(C)CC2)c1C
InChIInChI=1S/C19H29N3O2S/c1-14-8-12-22(13-9-14)11-5-10-20-19(25)21-17-7-4-6-16(15(17)2)18(23)24-3/h4,6-7,14H,5,8-13H2,1-3H3,(H2,20,21,25)
InChIKeyBECZWDUGCRFLCY-UHFFFAOYSA-N
XLogP3.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.19
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

1-(2-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 92541853
methyl 2-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 43924425
methyl 2-methyl-3-[[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]carbamothioylamino]benzoate
CID 100712689
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
methyl 3-[3-(3,4-dimethoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 100703483
methyl 2-methyl-3-[3-(4-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100681682
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
2,3-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416174
methyl 2-methyl-3-[(1-methylpiperidine-4-carbonyl)amino]benzoate
CID 50875352
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
4-[4-fluoro-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
CID 91284055

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate (CID 100631697) is methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCCN2CCC(C)CC2)c1C.
What is the InChIKey of methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is BECZWDUGCRFLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-14-8-12-22(13-9-14)11-5-10-20-19(25)21-17-7-4-6-16(15(17)2)18(23)24-3/h4,6-7,14H,5,8-13H2,1-3H3,(H2,20,21,25).
What are the key properties of methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate?
methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 363.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-(4-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).