1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea

C19H18N4OS — CID 4501252

IUPAC1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIInChI=1S/C19H18N4OS/c1-12-6-5-7-13(10-12)17-11-15(18(24)22-23-19(25)20-2)14-8-3-4-9-16(14)21-17/h3-11H,1-2H3,(H,22,24)(H2,20,23,25)
InChIKeyCRZMRKQTUJHCEB-UHFFFAOYSA-N
MW350.45 g/mol
LogP2.95
Rot. Bonds2

About 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea

1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea (PubChem CID 4501252) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
PubChem CID4501252
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12
InChIInChI=1S/C19H18N4OS/c1-12-6-5-7-13(10-12)17-11-15(18(24)22-23-19(25)20-2)14-8-3-4-9-16(14)21-17/h3-11H,1-2H3,(H,22,24)(H2,20,23,25)
InChIKeyCRZMRKQTUJHCEB-UHFFFAOYSA-N
XLogP2.95
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
N-(2-carbamoylphenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 2886854
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
CID 24651612
2-(3-methylphenyl)-N-[6-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]hexyl]quinoline-4-carboxamide
CID 4535019
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
2-(3-methylphenyl)-N-(4-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3663866
2-(3-methylphenyl)-N-(5-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 3595937
N-(2-bromophenyl)-2-(3-methylphenyl)quinoline-4-carboxamide
CID 4159405
2-(3-methylphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 5113014
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-2-(3-methylphenyl)quinoline-4-carboxamide
CID 5431086
1-[(2-phenylquinoline-4-carbonyl)amino]-3-prop-2-enylthiourea
CID 12938019

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea (CID 4501252) is 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12.
What is the InChIKey of 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea?
The InChIKey is CRZMRKQTUJHCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-6-5-7-13(10-12)17-11-15(18(24)22-23-19(25)20-2)14-8-3-4-9-16(14)21-17/h3-11H,1-2H3,(H,22,24)(H2,20,23,25).
What are the key properties of 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea?
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea has a molecular weight of 350.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea is sourced from PubChem (CID 4501252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).