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

C20H23N3O2S2 — CID 1141652

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C20H23N3O2S2/c1-3-21-20(26)23(13-17-6-5-9-27-17)12-15-10-14-11-16(25-4-2)7-8-18(14)22-19(15)24/h5-11H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyPKFQBDZBACTGTJ-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.88
Rot. Bonds7

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

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141652) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141652
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O
InChIInChI=1S/C20H23N3O2S2/c1-3-21-20(26)23(13-17-6-5-9-27-17)12-15-10-14-11-16(25-4-2)7-8-18(14)22-19(15)24/h5-11H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyPKFQBDZBACTGTJ-UHFFFAOYSA-N
XLogP3.88
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.88
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-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea (CID 1141652) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea is CCNC(=S)N(Cc1cccs1)Cc1cc2cc(OCC)ccc2[nH]c1=O.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is PKFQBDZBACTGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-3-21-20(26)23(13-17-6-5-9-27-17)12-15-10-14-11-16(25-4-2)7-8-18(14)22-19(15)24/h5-11H,3-4,12-13H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 401.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).