1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

C22H25N3O3S — CID 3169328

IUPAC1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O3S/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyQWBGDTLPKIOGEH-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.49
Rot. Bonds6

About 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea

1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3169328) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3169328
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1
InChIInChI=1S/C22H25N3O3S/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26)
InChIKeyQWBGDTLPKIOGEH-UHFFFAOYSA-N
XLogP3.49
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3169328) is 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is Cc1ccc2cc(CN(Cc3ccco3)C(=S)NCC3CCCO3)c(=O)[nH]c2c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QWBGDTLPKIOGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-6-7-16-11-17(21(26)24-20(16)10-15)13-25(14-19-5-3-9-28-19)22(29)23-12-18-4-2-8-27-18/h3,5-7,9-11,18H,2,4,8,12-14H2,1H3,(H,23,29)(H,24,26).
What are the key properties of 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea?
1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3169328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).