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

C18H19N3O2S2 — CID 1141621

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C18H19N3O2S2/c1-19-18(24)21(11-15-4-3-7-25-15)10-13-8-12-9-14(23-2)5-6-16(12)20-17(13)22/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyQASYFVIGQHVSJF-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.10
Rot. Bonds5

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

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141621) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141621
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C18H19N3O2S2/c1-19-18(24)21(11-15-4-3-7-25-15)10-13-8-12-9-14(23-2)5-6-16(12)20-17(13)22/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyQASYFVIGQHVSJF-UHFFFAOYSA-N
XLogP3.10
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.10
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea (CID 1141621) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is CNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is QASYFVIGQHVSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-19-18(24)21(11-15-4-3-7-25-15)10-13-8-12-9-14(23-2)5-6-16(12)20-17(13)22/h3-9H,10-11H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 373.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).