3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea

C19H18ClN3OS — CID 42571485

IUPAC3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea
SMILESCN(Cc1cc2ccccc2n(C)c1=O)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3OS/c1-22(19(25)21-16-9-5-4-8-15(16)20)12-14-11-13-7-3-6-10-17(13)23(2)18(14)24/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyIGKAAYGPDOFZHC-UHFFFAOYSA-N
MW371.89 g/mol
LogP4.02
Rot. Bonds3

About 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea

3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea (PubChem CID 42571485) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea
PubChem CID42571485
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea
SMILESCN(Cc1cc2ccccc2n(C)c1=O)C(=S)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN3OS/c1-22(19(25)21-16-9-5-4-8-15(16)20)12-14-11-13-7-3-6-10-17(13)23(2)18(14)24/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyIGKAAYGPDOFZHC-UHFFFAOYSA-N
XLogP4.02
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea (CID 42571485) is 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea is CN(Cc1cc2ccccc2n(C)c1=O)C(=S)Nc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea?
The InChIKey is IGKAAYGPDOFZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-22(19(25)21-16-9-5-4-8-15(16)20)12-14-11-13-7-3-6-10-17(13)23(2)18(14)24/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea?
3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea has a molecular weight of 371.89 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 42571485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).