1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea

C17H15N5OS — CID 3604804

IUPAC1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C17H15N5OS/c1-18-17(24)22-21-16(23)13-9-15(11-5-4-8-19-10-11)20-14-7-3-2-6-12(13)14/h2-10H,1H3,(H,21,23)(H2,18,22,24)
InChIKeyUFJSZQMOEYIMID-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.04
Rot. Bonds2

About 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea

1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea (PubChem CID 3604804) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
PubChem CID3604804
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIInChI=1S/C17H15N5OS/c1-18-17(24)22-21-16(23)13-9-15(11-5-4-8-19-10-11)20-14-7-3-2-6-12(13)14/h2-10H,1H3,(H,21,23)(H2,18,22,24)
InChIKeyUFJSZQMOEYIMID-UHFFFAOYSA-N
XLogP2.04
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea (CID 3604804) is 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea is CNC(=S)NNC(=O)c1cc(-c2cccnc2)nc2ccccc12.
What is the InChIKey of 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is UFJSZQMOEYIMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-18-17(24)22-21-16(23)13-9-15(11-5-4-8-19-10-11)20-14-7-3-2-6-12(13)14/h2-10H,1H3,(H,21,23)(H2,18,22,24).
What are the key properties of 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea?
1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 337.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-pyridin-3-ylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 3604804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).