1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea

C30H25IN4O2S — CID 3088586

IUPAC1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-n3c(COc4ccc(C)cc4)nc4ccc(I)cc4c3=O)cc2)cc1
InChIInChI=1S/C30H25IN4O2S/c1-19-3-8-22(9-4-19)32-30(38)33-23-10-12-24(13-11-23)35-28(18-37-25-14-5-20(2)6-15-25)34-27-16-7-21(31)17-26(27)29(35)36/h3-17H,18H2,1-2H3,(H2,32,33,38)
InChIKeyQKISIYGCOXRJSZ-UHFFFAOYSA-N
MW632.53 g/mol
LogP7.00
Rot. Bonds6

About 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea

1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea (PubChem CID 3088586) has the molecular formula C30H25IN4O2S and a molecular weight of 632.53 g/mol. Its IUPAC name is 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
PubChem CID3088586
Molecular FormulaC30H25IN4O2S
Molecular Weight632.53 g/mol
Exact Mass632.07
IUPAC Name1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-n3c(COc4ccc(C)cc4)nc4ccc(I)cc4c3=O)cc2)cc1
InChIInChI=1S/C30H25IN4O2S/c1-19-3-8-22(9-4-19)32-30(38)33-23-10-12-24(13-11-23)35-28(18-37-25-14-5-20(2)6-15-25)34-27-16-7-21(31)17-26(27)29(35)36/h3-17H,18H2,1-2H3,(H2,32,33,38)
InChIKeyQKISIYGCOXRJSZ-UHFFFAOYSA-N
XLogP7.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea
CID 46855741
2-(3-hydrazinyl-2-oxopropyl)-6-iodo-3-phenylquinazolin-4-one
CID 10873743
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505
2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
CID 90237321
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
CID 12626569
2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156322
N-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]propanamide
CID 30368236
N-(4-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 995860
N-(4-fluorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1079666
3-(4-bromophenyl)-2-chloro-6-iodoquinazolin-4-one
CID 67982198
1-(2,4-dimethylphenyl)-3-[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]urea
CID 30368597
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea (CID 3088586) is 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(-n3c(COc4ccc(C)cc4)nc4ccc(I)cc4c3=O)cc2)cc1.
What is the InChIKey of 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea?
The InChIKey is QKISIYGCOXRJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN4O2S/c1-19-3-8-22(9-4-19)32-30(38)33-23-10-12-24(13-11-23)35-28(18-37-25-14-5-20(2)6-15-25)34-27-16-7-21(31)17-26(27)29(35)36/h3-17H,18H2,1-2H3,(H2,32,33,38).
What are the key properties of 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea?
1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea has a molecular weight of 632.53 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 3088586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).