1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

C24H30N4OS — CID 135789229

IUPAC1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)N(CCCC)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C24H30N4OS/c1-3-5-9-18-12-14-19(15-13-18)25-24(30)28(16-6-4-2)17-22-26-21-11-8-7-10-20(21)23(29)27-22/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyLXIJADGBEPDAPS-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.26
Rot. Bonds9

About 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea

1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (PubChem CID 135789229) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
PubChem CID135789229
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)N(CCCC)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C24H30N4OS/c1-3-5-9-18-12-14-19(15-13-18)25-24(30)28(16-6-4-2)17-22-26-21-11-8-7-10-20(21)23(29)27-22/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,25,30)(H,26,27,29)
InChIKeyLXIJADGBEPDAPS-UHFFFAOYSA-N
XLogP5.26
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789226
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135549132
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 135935998
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135527538
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 135809178
1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135498503
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 135417617
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
CID 135789251
2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)propanamide
CID 135429083
2-[butyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-naphthalen-2-ylacetamide
CID 135892988
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435
3-(4-acetylphenyl)-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136948205

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The IUPAC name of 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea (CID 135789229) is 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The canonical SMILES for 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is CCCCc1ccc(NC(=S)N(CCCC)Cc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
The InChIKey is LXIJADGBEPDAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-3-5-9-18-12-14-19(15-13-18)25-24(30)28(16-6-4-2)17-22-26-21-11-8-7-10-20(21)23(29)27-22/h7-8,10-15H,3-6,9,16-17H2,1-2H3,(H,25,30)(H,26,27,29).
What are the key properties of 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea?
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea has a molecular weight of 422.60 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea is sourced from PubChem (CID 135789229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).