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

C21H25N3O3S2 — CID 3174029

IUPAC1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S2/c1-26-9-4-8-22-21(28)24(14-18-5-3-10-29-18)13-16-11-15-12-17(27-2)6-7-19(15)23-20(16)25/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyBJMSXUDAPLGZBO-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.51
Rot. Bonds9

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

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3174029) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3174029
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S2/c1-26-9-4-8-22-21(28)24(14-18-5-3-10-29-18)13-16-11-15-12-17(27-2)6-7-19(15)23-20(16)25/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25)
InChIKeyBJMSXUDAPLGZBO-UHFFFAOYSA-N
XLogP3.51
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141624
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
1-benzyl-3-butyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172257
3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172236
3-(2-methoxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3172269
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141662
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 3174029) is 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea is COCCCNC(=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-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is BJMSXUDAPLGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-26-9-4-8-22-21(28)24(14-18-5-3-10-29-18)13-16-11-15-12-17(27-2)6-7-19(15)23-20(16)25/h3,5-7,10-12H,4,8-9,13-14H2,1-2H3,(H,22,28)(H,23,25).
What are the key properties of 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 431.58 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).