1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

C18H19N3O2S — CID 100767333

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C18H19N3O2S/c24-17(20-14-5-6-15-16(10-14)23-12-22-15)21-18(7-1-2-8-18)13-4-3-9-19-11-13/h3-6,9-11H,1-2,7-8,12H2,(H2,20,21,24)
InChIKeySQVSTPWLEJEZMB-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.57
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (PubChem CID 100767333) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
PubChem CID100767333
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
SMILESS=C(Nc1ccc2c(c1)OCO2)NC1(c2cccnc2)CCCC1
InChIInChI=1S/C18H19N3O2S/c24-17(20-14-5-6-15-16(10-14)23-12-22-15)21-18(7-1-2-8-18)13-4-3-9-19-11-13/h3-6,9-11H,1-2,7-8,12H2,(H2,20,21,24)
InChIKeySQVSTPWLEJEZMB-UHFFFAOYSA-N
XLogP3.57
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.57
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-pyridin-3-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769997
1-(2,6-difluorophenyl)-3-(1-pyridin-3-ylcyclopentyl)thiourea
CID 100769368
1-[1-(3-methylphenyl)cyclopentyl]-3-pyridin-3-ylthiourea
CID 100772383
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-ethoxyphenyl)cyclopentyl]thiourea
CID 100768743
N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-pyridin-3-ylazetidine-2-carboxamide
CID 3609277
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-yloxyacetamide
CID 110863204
1-(4-bromophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765866
1-(4-chlorophenyl)-3-(1-phenylcyclopentyl)thiourea
CID 100765608
1-[4-(phenylsulfanylmethyl)phenyl]-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100768255
1-(3-chloro-4-methoxyphenyl)-3-(1-pyridin-4-ylcyclopentyl)thiourea
CID 100767724
1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293704
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 84505135

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea (CID 100767333) is 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea is S=C(Nc1ccc2c(c1)OCO2)NC1(c2cccnc2)CCCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
The InChIKey is SQVSTPWLEJEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c24-17(20-14-5-6-15-16(10-14)23-12-22-15)21-18(7-1-2-8-18)13-4-3-9-19-11-13/h3-6,9-11H,1-2,7-8,12H2,(H2,20,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea has a molecular weight of 341.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(1-pyridin-3-ylcyclopentyl)thiourea is sourced from PubChem (CID 100767333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).