1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea

C32H24Cl2N6OS — CID 23577714

IUPAC1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=S)Nc3ccccc3)nc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C32H24Cl2N6OS/c1-40-19-35-18-28(40)32(41,21-10-13-23(33)14-11-21)22-12-15-27-26(17-22)29(20-6-5-7-24(34)16-20)38-30(37-27)39-31(42)36-25-8-3-2-4-9-25/h2-19,41H,1H3,(H2,36,37,38,39,42)
InChIKeyQGGQYFBDXCRDLR-UHFFFAOYSA-N
MW611.56 g/mol
LogP7.43
Rot. Bonds6

About 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea

1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea (PubChem CID 23577714) has the molecular formula C32H24Cl2N6OS and a molecular weight of 611.56 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea
PubChem CID23577714
Molecular FormulaC32H24Cl2N6OS
Molecular Weight611.56 g/mol
Exact Mass610.11
IUPAC Name1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=S)Nc3ccccc3)nc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C32H24Cl2N6OS/c1-40-19-35-18-28(40)32(41,21-10-13-23(33)14-11-21)22-12-15-27-26(17-22)29(20-6-5-7-24(34)16-20)38-30(37-27)39-31(42)36-25-8-3-2-4-9-25/h2-19,41H,1H3,(H2,36,37,38,39,42)
InChIKeyQGGQYFBDXCRDLR-UHFFFAOYSA-N
XLogP7.43
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.56
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea
CID 23577728
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]furan-3-carboxamide
CID 23577815
[4-(3-chlorophenyl)-2-methoxyquinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
CID 22048468
(4-chloro-2-methoxy-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118014397
[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23577718
1-[6-[hydroxy-(3-methylimidazol-4-yl)-(4-methylphenyl)methyl]-4-(3-methylphenyl)quinolin-2-yl]-3-phenylurea
CID 142129113
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one
CID 59334692
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide
CID 23577809
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 149214140
[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
CID 58799295
1-benzothiophen-2-yl-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinazolin-7-yl]-(3-methylimidazol-4-yl)methanol
CID 58824269

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea (CID 23577714) is 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=S)Nc3ccccc3)nc(-c3cccc(Cl)c3)c2c1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea?
The InChIKey is QGGQYFBDXCRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N6OS/c1-40-19-35-18-28(40)32(41,21-10-13-23(33)14-11-21)22-12-15-27-26(17-22)29(20-6-5-7-24(34)16-20)38-30(37-27)39-31(42)36-25-8-3-2-4-9-25/h2-19,41H,1H3,(H2,36,37,38,39,42).
What are the key properties of 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea?
1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea has a molecular weight of 611.56 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea is sourced from PubChem (CID 23577714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).