3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C17H21N3O2S — CID 17369668

IUPAC3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C17H21N3O2S/c23-17(19-11-15-6-3-9-21-15)20(13-16-7-4-10-22-16)12-14-5-1-2-8-18-14/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,19,23)
InChIKeyPGGDMHBKARBWED-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.73
Rot. Bonds6

About 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17369668) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17369668
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C17H21N3O2S/c23-17(19-11-15-6-3-9-21-15)20(13-16-7-4-10-22-16)12-14-5-1-2-8-18-14/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,19,23)
InChIKeyPGGDMHBKARBWED-UHFFFAOYSA-N
XLogP2.73
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
3-cyclohexyl-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40596895
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1-(furan-2-ylmethyl)-3-(2-methoxyethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510896
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 28702420
3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 119066058
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
N-(oxolan-2-ylmethyl)-2-(prop-2-enylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 50984302
3-[(2-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121499245
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
3-(3,4-dichlorophenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510893
N-(furan-2-ylmethyl)-2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]acetamide
CID 47537569

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 17369668) is 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is S=C(NCc1ccco1)N(Cc1ccccn1)CC1CCCO1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is PGGDMHBKARBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c23-17(19-11-15-6-3-9-21-15)20(13-16-7-4-10-22-16)12-14-5-1-2-8-18-14/h1-3,5-6,8-9,16H,4,7,10-13H2,(H,19,23).
What are the key properties of 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17369668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).