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

C22H22ClN3O4S — CID 3176133

IUPAC3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)Nc1cccc(Cl)c1)OCCO3
InChIInChI=1S/C22H22ClN3O4S/c23-16-3-1-4-17(11-16)24-22(31)26(5-2-6-27)13-15-9-14-10-19-20(30-8-7-29-19)12-18(14)25-21(15)28/h1,3-4,9-12,27H,2,5-8,13H2,(H,24,31)(H,25,28)
InChIKeyAUWGFGCUKSJLJC-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.53
Rot. Bonds6

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

3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176133) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
PubChem CID3176133
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
SMILESO=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)Nc1cccc(Cl)c1)OCCO3
InChIInChI=1S/C22H22ClN3O4S/c23-16-3-1-4-17(11-16)24-22(31)26(5-2-6-27)13-15-9-14-10-19-20(30-8-7-29-19)12-18(14)25-21(15)28/h1,3-4,9-12,27H,2,5-8,13H2,(H,24,31)(H,25,28)
InChIKeyAUWGFGCUKSJLJC-UHFFFAOYSA-N
XLogP3.53
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 3194911
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
CID 1437403
3-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3353793
1-benzyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146285
3-(3-chlorophenyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]thiourea
CID 3177259
1-(2-morpholin-4-ylethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylthiourea
CID 1146419
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
3-(3-chlorophenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 1437541
N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzamide
CID 3194323
1-(2-hydroxyethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176115
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-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-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176133) is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is O=c1[nH]c2cc3c(cc2cc1CN(CCCO)C(=S)Nc1cccc(Cl)c1)OCCO3.
What is the InChIKey of 3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
The InChIKey is AUWGFGCUKSJLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c23-16-3-1-4-17(11-16)24-22(31)26(5-2-6-27)13-15-9-14-10-19-20(30-8-7-29-19)12-18(14)25-21(15)28/h1,3-4,9-12,27H,2,5-8,13H2,(H,24,31)(H,25,28).
What are the key properties of 3-(3-chlorophenyl)-1-(3-hydroxypropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?
3-(3-chlorophenyl)-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 459.96 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-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 3176133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).