1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea

C30H26N4O2S — CID 73355295

IUPAC1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H26N4O2S/c1-3-35-24-17-15-23(16-18-24)32-30(37)31-22-13-11-21(12-14-22)28-33-27-10-5-4-9-26(27)29(34-28)36-25-8-6-7-20(2)19-25/h4-19H,3H2,1-2H3,(H2,31,32,37)
InChIKeyJRXWIUPJKZCBRL-UHFFFAOYSA-N
MW506.63 g/mol
LogP7.61
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea

1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea (PubChem CID 73355295) has the molecular formula C30H26N4O2S and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea
PubChem CID73355295
Molecular FormulaC30H26N4O2S
Molecular Weight506.63 g/mol
Exact Mass506.18
IUPAC Name1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C30H26N4O2S/c1-3-35-24-17-15-23(16-18-24)32-30(37)31-22-13-11-21(12-14-22)28-33-27-10-5-4-9-26(27)29(34-28)36-25-8-6-7-20(2)19-25/h4-19H,3H2,1-2H3,(H2,31,32,37)
InChIKeyJRXWIUPJKZCBRL-UHFFFAOYSA-N
XLogP7.61
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-2-phenylquinazolin-4-amine
CID 2459759
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1-(4-ethoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 6903251
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-(4-ethoxyphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657836
2-(3-methylphenyl)-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 22310718
CID 87125510
CID 87125510
N-(4-ethoxyphenyl)-2-(2-ethylquinazolin-4-yl)oxyacetamide
CID 46391636
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea (CID 73355295) is 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(-c3nc(Oc4cccc(C)c4)c4ccccc4n3)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea?
The InChIKey is JRXWIUPJKZCBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S/c1-3-35-24-17-15-23(16-18-24)32-30(37)31-22-13-11-21(12-14-22)28-33-27-10-5-4-9-26(27)29(34-28)36-25-8-6-7-20(2)19-25/h4-19H,3H2,1-2H3,(H2,31,32,37).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea?
1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea has a molecular weight of 506.63 g/mol, XLogP of 7.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-[4-(3-methylphenoxy)quinazolin-2-yl]phenyl]thiourea is sourced from PubChem (CID 73355295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).