1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

C19H25N3O3S — CID 1149751

IUPAC1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3O3S/c1-20-19(26)22(14-6-4-5-7-14)11-13-8-12-9-16(24-2)17(25-3)10-15(12)21-18(13)23/h8-10,14H,4-7,11H2,1-3H3,(H,20,26)(H,21,23)
InChIKeyLPQXDVHVDMLDIL-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.79
Rot. Bonds5

About 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea

1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (PubChem CID 1149751) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
PubChem CID1149751
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1
InChIInChI=1S/C19H25N3O3S/c1-20-19(26)22(14-6-4-5-7-14)11-13-8-12-9-16(24-2)17(25-3)10-15(12)21-18(13)23/h8-10,14H,4-7,11H2,1-3H3,(H,20,26)(H,21,23)
InChIKeyLPQXDVHVDMLDIL-UHFFFAOYSA-N
XLogP2.79
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176027
3-cyclopropyl-6,7-dimethoxy-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 3620861
6,7-dimethoxy-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1837967
3-Ethyl-1-(2-hydroxy-ethyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3175644
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
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176373
1-(3-Diethylamino-propyl)-3-(4-fluoro-phenyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-urea
CID 646467
3-Cyclohexyl-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-1-(tetrahydro-furan-2-ylmethyl)-urea
CID 649722
1-(3-Diethylamino-propyl)-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-3-phenyl-urea
CID 650323
1-(6,7-Dimethoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-(2-methoxy-phenyl)-1-(tetrahydro-furan-2-ylmethyl)-urea
CID 651956
1-Cyclopentyl-1-(7-methoxy-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-urea
CID 652123
3-Cyclohexyl-1-(4-methoxy-benzyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-urea
CID 654836

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea (CID 1149751) is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is CNC(=S)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
The InChIKey is LPQXDVHVDMLDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-20-19(26)22(14-6-4-5-7-14)11-13-8-12-9-16(24-2)17(25-3)10-15(12)21-18(13)23/h8-10,14H,4-7,11H2,1-3H3,(H,20,26)(H,21,23).
What are the key properties of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea?
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea has a molecular weight of 375.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea is sourced from PubChem (CID 1149751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).