3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C20H27N3O4S — CID 3176152

IUPAC3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C20H27N3O4S/c1-2-3-5-21-20(28)23(6-4-7-24)13-15-10-14-11-17-18(27-9-8-26-17)12-16(14)22-19(15)25/h10-12,24H,2-9,13H2,1H3,(H,21,28)(H,22,25)
InChIKeyIBRQLRQVDHRKAM-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.16
Rot. Bonds8

About 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176152) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

Compound Name3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176152
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESCCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C20H27N3O4S/c1-2-3-5-21-20(28)23(6-4-7-24)13-15-10-14-11-17-18(27-9-8-26-17)12-16(14)22-19(15)25/h10-12,24H,2-9,13H2,1H3,(H,21,28)(H,22,25)
InChIKeyIBRQLRQVDHRKAM-UHFFFAOYSA-N
XLogP2.16
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The IUPAC name of 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176152) is 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.
What is the SMILES notation for 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The canonical SMILES for 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is IBRQLRQVDHRKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-2-3-5-21-20(28)23(6-4-7-24)13-15-10-14-11-17-18(27-9-8-26-17)12-16(14)22-19(15)25/h10-12,24H,2-9,13H2,1H3,(H,21,28)(H,22,25).
What are the key properties of 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 405.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).