methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate

C19H21N3O2S — CID 100769997

IUPACmethyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3cccnc3)CCCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-24-17(23)14-6-4-8-16(12-14)21-18(25)22-19(9-2-3-10-19)15-7-5-11-20-13-15/h4-8,11-13H,2-3,9-10H2,1H3,(H2,21,22,25)
InChIKeyKXHSDKDXPUZHKT-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate

methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate (PubChem CID 100769997) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
PubChem CID100769997
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Namemethyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2(c3cccnc3)CCCC2)c1
InChIInChI=1S/C19H21N3O2S/c1-24-17(23)14-6-4-8-16(12-14)21-18(25)22-19(9-2-3-10-19)15-7-5-11-20-13-15/h4-8,11-13H,2-3,9-10H2,1H3,(H2,21,22,25)
InChIKeyKXHSDKDXPUZHKT-UHFFFAOYSA-N
XLogP3.62
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[1-(4-methoxyphenyl)cyclopentyl]carbamothioylamino]benzoate
CID 100769976
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(3-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100766059
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100767333
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100769368
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
CID 728286
1-(4-cyclopentyloxyphenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100771371
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
1-(3,5-dimethylphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100765080
1-(3-methylphenyl)-3-[1-(4-methylphenyl)cyclopentyl]thiourea
CID 100764603
methyl 3-(pyrazine-2-carbonylamino)benzoate
CID 862107
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate (CID 100769997) is methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC2(c3cccnc3)CCCC2)c1.
What is the InChIKey of methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate?
The InChIKey is KXHSDKDXPUZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-17(23)14-6-4-8-16(12-14)21-18(25)22-19(9-2-3-10-19)15-7-5-11-20-13-15/h4-8,11-13H,2-3,9-10H2,1H3,(H2,21,22,25).
What are the key properties of methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate?
methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate has a molecular weight of 355.46 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate is sourced from PubChem (CID 100769997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).