1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

C19H21N3O3S2 — CID 1149974

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C19H21N3O3S2/c1-20-19(26)22(11-14-5-4-6-27-14)10-13-7-12-8-16(24-2)17(25-3)9-15(12)21-18(13)23/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,23)
InChIKeySJRLELBWVYHFNK-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.11
Rot. Bonds6

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1149974) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1149974
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C19H21N3O3S2/c1-20-19(26)22(11-14-5-4-6-27-14)10-13-7-12-8-16(24-2)17(25-3)9-15(12)21-18(13)23/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,23)
InChIKeySJRLELBWVYHFNK-UHFFFAOYSA-N
XLogP3.11
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-2-thiophen-3-ylacetamide
CID 7751189
1-(3-Diethylamino-propyl)-3-(3-dimethylamino-propyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3176073
1-(6-Ethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-ethyl-1-thiophen-2-ylmethyl-thiourea
CID 1141652
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 1149751
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-thiophen-2-ylmethyl-3-p-tolyl-thiourea
CID 1149957
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-phenethyl-thiourea
CID 1166348
1-(7-Methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-1-thiophen-2-ylmethyl-thiourea
CID 1375190
Thiophene-2-carboxylic acid (6,7-dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-(2-hydroxy-ethyl)-amide
CID 1459260
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3174028
3-Butyl-1-(2-diethylamino-ethyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3175934
1-(2-Dimethylamino-ethyl)-3-isobutyl-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3175946
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
CID 3176025

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 1149974) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is SJRLELBWVYHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-20-19(26)22(11-14-5-4-6-27-14)10-13-7-12-8-16(24-2)17(25-3)9-15(12)21-18(13)23/h4-9H,10-11H2,1-3H3,(H,20,26)(H,21,23).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1149974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).