1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

C20H21N3OS — CID 42536974

IUPAC1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C20H21N3OS/c1-14-8-10-17(11-9-14)21-20(25)22(2)13-16-12-15-6-4-5-7-18(15)23(3)19(16)24/h4-12H,13H2,1-3H3,(H,21,25)
InChIKeyCVFAMJWZYMNBSA-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.68
Rot. Bonds3

About 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea

1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (PubChem CID 42536974) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
PubChem CID42536974
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C20H21N3OS/c1-14-8-10-17(11-9-14)21-20(25)22(2)13-16-12-15-6-4-5-7-18(15)23(3)19(16)24/h4-12H,13H2,1-3H3,(H,21,25)
InChIKeyCVFAMJWZYMNBSA-UHFFFAOYSA-N
XLogP3.68
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.68
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 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea (CID 42536974) is 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N(C)Cc2cc3ccccc3n(C)c2=O)cc1.
What is the InChIKey of 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?
The InChIKey is CVFAMJWZYMNBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-8-10-17(11-9-14)21-20(25)22(2)13-16-12-15-6-4-5-7-18(15)23(3)19(16)24/h4-12H,13H2,1-3H3,(H,21,25).
What are the key properties of 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea?
1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea has a molecular weight of 351.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 42536974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).