1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C24H24N6O2S2 — CID 164628628

IUPAC1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccc(Nc2ncnc3ccc(NC(=S)NCCc4ccc(S(N)(=O)=O)cc4)cc23)cc1
InChIInChI=1S/C24H24N6O2S2/c1-16-2-6-18(7-3-16)29-23-21-14-19(8-11-22(21)27-15-28-23)30-24(33)26-13-12-17-4-9-20(10-5-17)34(25,31)32/h2-11,14-15H,12-13H2,1H3,(H2,25,31,32)(H2,26,30,33)(H,27,28,29)
InChIKeyIDJDRKRHPLASHD-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.86
Rot. Bonds7

About 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 164628628) has the molecular formula C24H24N6O2S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID164628628
Molecular FormulaC24H24N6O2S2
Molecular Weight492.63 g/mol
Exact Mass492.14
IUPAC Name1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ccc(Nc2ncnc3ccc(NC(=S)NCCc4ccc(S(N)(=O)=O)cc4)cc23)cc1
InChIInChI=1S/C24H24N6O2S2/c1-16-2-6-18(7-3-16)29-23-21-14-19(8-11-22(21)27-15-28-23)30-24(33)26-13-12-17-4-9-20(10-5-17)34(25,31)32/h2-11,14-15H,12-13H2,1H3,(H2,25,31,32)(H2,26,30,33)(H,27,28,29)
InChIKeyIDJDRKRHPLASHD-UHFFFAOYSA-N
XLogP3.86
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
6-methyl-N-(4-methylphenyl)quinazolin-4-amine
CID 5328827
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
N-hydroxy-4-[2-[[4-(4-methylanilino)quinazolin-6-yl]amino]-2-oxoethyl]benzamide
CID 164578005
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
N-(4-ethylphenyl)-6-methylsulfonylquinazolin-4-amine
CID 119045563
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
N'-(3H-benzimidazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108529242
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
3-(4-methylanilino)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 109027623

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 164628628) is 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is Cc1ccc(Nc2ncnc3ccc(NC(=S)NCCc4ccc(S(N)(=O)=O)cc4)cc23)cc1.
What is the InChIKey of 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is IDJDRKRHPLASHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S2/c1-16-2-6-18(7-3-16)29-23-21-14-19(8-11-22(21)27-15-28-23)30-24(33)26-13-12-17-4-9-20(10-5-17)34(25,31)32/h2-11,14-15H,12-13H2,1H3,(H2,25,31,32)(H2,26,30,33)(H,27,28,29).
What are the key properties of 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 492.63 g/mol, XLogP of 3.86, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylanilino)quinazolin-6-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 164628628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).