3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide

C45H45Cl4N7O4S2 — CID 157257372

IUPAC3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide
SMILESCNC(=O)N(CCc1ccc(Cl)cc1Cl)C(=O)c1ccc(NC(=S)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc1.O=c1[nH]c2cc(N=C=S)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H34Cl2N4O2S.C17H11Cl2N3O2S/c1-16-22-13-19(28(22,2)3)14-24(16)33-26(37)32-21-9-6-18(7-10-21)25(35)34(27(36)31-4)12-11-17-5-8-20(29)15-23(17)30;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/h5-10,15-16,19,22,24H,11-14H2,1-4H3,(H,31,36)(H2,32,33,37);1-4,7-8H,5-6H2,(H,21,24)/t16-,19+,22-,24-;/m0./s1
InChIKeyAXAWEHOQHBFROC-SCGOUAALSA-N
MW953.85 g/mol
LogP10.35
Rot. Bonds10

About 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide

3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide (PubChem CID 157257372) has the molecular formula C45H45Cl4N7O4S2 and a molecular weight of 953.85 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide
PubChem CID157257372
Molecular FormulaC45H45Cl4N7O4S2
Molecular Weight953.85 g/mol
Exact Mass951.17
IUPAC Name3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide
SMILESCNC(=O)N(CCc1ccc(Cl)cc1Cl)C(=O)c1ccc(NC(=S)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc1.O=c1[nH]c2cc(N=C=S)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H34Cl2N4O2S.C17H11Cl2N3O2S/c1-16-22-13-19(28(22,2)3)14-24(16)33-26(37)32-21-9-6-18(7-10-21)25(35)34(27(36)31-4)12-11-17-5-8-20(29)15-23(17)30;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/h5-10,15-16,19,22,24H,11-14H2,1-4H3,(H,31,36)(H2,32,33,37);1-4,7-8H,5-6H2,(H,21,24)/t16-,19+,22-,24-;/m0./s1
InChIKeyAXAWEHOQHBFROC-SCGOUAALSA-N
XLogP10.35
TPSA140.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.85
LogP ≤ 510.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide (CID 157257372) is 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide is CNC(=O)N(CCc1ccc(Cl)cc1Cl)C(=O)c1ccc(NC(=S)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cc1.O=c1[nH]c2cc(N=C=S)ccc2c(=O)n1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide?
The InChIKey is AXAWEHOQHBFROC-SCGOUAALSA-N. The full InChI is InChI=1S/C28H34Cl2N4O2S.C17H11Cl2N3O2S/c1-16-22-13-19(28(22,2)3)14-24(16)33-26(37)32-21-9-6-18(7-10-21)25(35)34(27(36)31-4)12-11-17-5-8-20(29)15-23(17)30;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/h5-10,15-16,19,22,24H,11-14H2,1-4H3,(H,31,36)(H2,32,33,37);1-4,7-8H,5-6H2,(H,21,24)/t16-,19+,22-,24-;/m0./s1.
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide?
3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide has a molecular weight of 953.85 g/mol, XLogP of 10.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethyl]-7-isothiocyanato-1H-quinazoline-2,4-dione;N-[2-(2,4-dichlorophenyl)ethyl]-N-(methylcarbamoyl)-4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamothioylamino]benzamide is sourced from PubChem (CID 157257372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).