1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea

C22H24N4O2S — CID 9425509

IUPAC1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCOc1ccc(-c2cc(C(=O)NNC(=S)NC(C)(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)24-21(29)26-25-20(27)17-13-19(14-9-11-15(28-4)12-10-14)23-18-8-6-5-7-16(17)18/h5-13H,1-4H3,(H,25,27)(H2,24,26,29)
InChIKeyUDHYMOMRHXVAEK-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.82
Rot. Bonds3

About 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea

1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea (PubChem CID 9425509) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
PubChem CID9425509
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCOc1ccc(-c2cc(C(=O)NNC(=S)NC(C)(C)C)c3ccccc3n2)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)24-21(29)26-25-20(27)17-13-19(14-9-11-15(28-4)12-10-14)23-18-8-6-5-7-16(17)18/h5-13H,1-4H3,(H,25,27)(H2,24,26,29)
InChIKeyUDHYMOMRHXVAEK-UHFFFAOYSA-N
XLogP3.82
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.82
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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Related Compounds

2-(4-methoxyphenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 24542943
1-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-3-pentylthiourea
CID 9220474
N'-(2,5-dimethylfuran-3-carbonyl)-2-(4-methoxyphenyl)quinoline-4-carbohydrazide
CID 9468216
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N'-[2-(4-fluorophenyl)acetyl]-2-(4-methoxyphenyl)quinoline-4-carbohydrazide
CID 26657004
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
N'-(2-methoxybenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 6734416
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
N-[2,6-di(propan-2-yl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4863761
2-(4-methoxyphenyl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 2078342

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea (CID 9425509) is 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea is COc1ccc(-c2cc(C(=O)NNC(=S)NC(C)(C)C)c3ccccc3n2)cc1.
What is the InChIKey of 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The InChIKey is UDHYMOMRHXVAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-22(2,3)24-21(29)26-25-20(27)17-13-19(14-9-11-15(28-4)12-10-14)23-18-8-6-5-7-16(17)18/h5-13H,1-4H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea?
1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea has a molecular weight of 408.53 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]thiourea is sourced from PubChem (CID 9425509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).