1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea

C20H20N4OS — CID 9157805

IUPAC1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H20N4OS/c1-13(2)14-7-10-16(11-8-14)21-20(26)24-23-19(25)18-12-9-15-5-3-4-6-17(15)22-18/h3-13H,1-2H3,(H,23,25)(H2,21,24,26)
InChIKeyCHDBCXDAUYWNSV-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.99
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea

1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea (PubChem CID 9157805) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
PubChem CID9157805
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C20H20N4OS/c1-13(2)14-7-10-16(11-8-14)21-20(26)24-23-19(25)18-12-9-15-5-3-4-6-17(15)22-18/h3-13H,1-2H3,(H,23,25)(H2,21,24,26)
InChIKeyCHDBCXDAUYWNSV-UHFFFAOYSA-N
XLogP3.99
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.99
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-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 26956955
1-(2-fluorophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9468669
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]quinoline-2-carboxamide
CID 94066121
N-[4-(3-methylbutanoylamino)phenyl]quinoline-2-carboxamide
CID 33027080
1-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8889246
N-(4-bromophenyl)quinoline-2-carboxamide
CID 5112006
1-[[(2S)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157618
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]quinoline-2-carboxamide
CID 9467467
1-[[(2R)-2-phenylsulfanylpropanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9157616
N-(2-chlorophenyl)quinoline-2-carboxamide
CID 878226
N'-butanoylquinoline-2-carbohydrazide
CID 29266790
N'-(3,5-dimethylbenzoyl)quinoline-2-carbohydrazide
CID 29266891

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea?
The IUPAC name of 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea (CID 9157805) is 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea?
The InChIKey is CHDBCXDAUYWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13(2)14-7-10-16(11-8-14)21-20(26)24-23-19(25)18-12-9-15-5-3-4-6-17(15)22-18/h3-13H,1-2H3,(H,23,25)(H2,21,24,26).
What are the key properties of 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea?
1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea has a molecular weight of 364.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea is sourced from PubChem (CID 9157805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).