3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C23H28N4O3S2 — CID 3176274

IUPAC3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C23H28N4O3S2/c1-26(2)7-4-6-24-23(31)27(15-18-5-3-10-32-18)14-17-11-16-12-20-21(30-9-8-29-20)13-19(16)25-22(17)28/h3,5,10-13H,4,6-9,14-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyZZKMRWVHATZYFL-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.19
Rot. Bonds8

About 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3176274) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3176274
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN(C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C23H28N4O3S2/c1-26(2)7-4-6-24-23(31)27(15-18-5-3-10-32-18)14-17-11-16-12-20-21(30-9-8-29-20)13-19(16)25-22(17)28/h3,5,10-13H,4,6-9,14-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyZZKMRWVHATZYFL-UHFFFAOYSA-N
XLogP3.19
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3176274) is 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is CN(C)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZZKMRWVHATZYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-26(2)7-4-6-24-23(31)27(15-18-5-3-10-32-18)14-17-11-16-12-20-21(30-9-8-29-20)13-19(16)25-22(17)28/h3,5,10-13H,4,6-9,14-15H2,1-2H3,(H,24,31)(H,25,28).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 472.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3176274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).