1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione

C44H41Cl4N7O4S2 — CID 159492248

About 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione

1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione (PubChem CID 159492248) has the molecular formula C44H41Cl4N7O4S2 and a molecular weight of 937.80 g/mol. Its IUPAC name is 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione
• PubChem CID: 159492248
• Molecular Formula: C44H41Cl4N7O4S2
• Molecular Weight: 937.80 g/mol
• Exact Mass: 935.14
• IUPAC Name: 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione
• SMILES: C[C@@H]1[C@@H](NC(=S)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)C[C@H]2C[C@@H]1C2(C)C.O=c1[nH]c2cc(N=C=S)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H30Cl2N4O2S.C17H11Cl2N3O2S/c1-14-20-10-16(27(20,2)3)11-22(14)31-25(36)30-18-6-7-19-23(13-18)32-26(35)33(24(19)34)9-8-15-4-5-17(28)12-21(15)29;18-11-2-1-10(14(19)7-11)5-6-22-16(23)13-4-3-12(20-9-25)8-15(13)21-17(22)24/h4-7,12-14,16,20,22H,8-11H2,1-3H3,(H,32,35)(H2,30,31,36);1-4,7-8H,5-6H2,(H,21,24)/t14-,16+,20-,22-;/m0./s1
• InChIKey: LYIMTGGQEBVSCO-LOLOOOICSA-N
• XLogP: 9.57
• TPSA: 146.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.80
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione?

The IUPAC name of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione (CID 159492248) is 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione.

What is the SMILES notation for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione?

The canonical SMILES for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione is C[C@@H]1[C@@H](NC(=S)Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(=O)[nH]c3c2)C[C@H]2C[C@@H]1C2(C)C.O=c1[nH]c2cc(N=C=S)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl.

What is the InChIKey of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione?

The InChIKey is LYIMTGGQEBVSCO-LOLOOOICSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2S.C17H11Cl2N3O2S/c1-14-20-10-16(27(20,2)3)11-22(14)31-25(36)30-18-6-7-19-23(13-18)32-26(35)33(24(19)34)9-8-15-4-5-17(28)12-21(15)29;18-11-2-1-10(14(19)7-11)5-6-22-16(23)13-4-3-12(20-9-25)8-15(13)21-17(22)24/h4-7,12-14,16,20,22H,8-11H2,1-3H3,(H,32,35)(H2,30,31,36);1-4,7-8H,5-6H2,(H,21,24)/t14-,16+,20-,22-;/m0./s1.

What are the key properties of 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione?

1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione has a molecular weight of 937.80 g/mol, XLogP of 9.57, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiourea;3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione is sourced from PubChem (CID 159492248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).