ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate

C26H32N6O2S — CID 87613405

IUPACethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C26H32N6O2S/c1-4-34-24(33)17-8-7-9-20(16-17)29-26(35)28-19-14-12-18(13-15-19)27-25-30-22-11-6-5-10-21(22)23(31-25)32(2)3/h5-11,16,18-19H,4,12-15H2,1-3H3,(H,27,30,31)(H2,28,29,35)
InChIKeyXBKKTSGMAPVAJQ-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.58
Rot. Bonds7

About ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate

ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate (PubChem CID 87613405) has the molecular formula C26H32N6O2S and a molecular weight of 492.65 g/mol. Its IUPAC name is ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
PubChem CID87613405
Molecular FormulaC26H32N6O2S
Molecular Weight492.65 g/mol
Exact Mass492.23
IUPAC Nameethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1
InChIInChI=1S/C26H32N6O2S/c1-4-34-24(33)17-8-7-9-20(16-17)29-26(35)28-19-14-12-18(13-15-19)27-25-30-22-11-6-5-10-21(22)23(31-25)32(2)3/h5-11,16,18-19H,4,12-15H2,1-3H3,(H,27,30,31)(H2,28,29,35)
InChIKeyXBKKTSGMAPVAJQ-UHFFFAOYSA-N
XLogP4.58
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-[(3-methylphenyl)methyl]thiourea
CID 87848678
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
CID 11490753
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl 3,4-difluorobenzoate
CID 68885559
1-(4-bromo-2,6-dimethylphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68885386
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 69015517
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,3,5,6-tetrachlorophenyl)urea
CID 11489612
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate (CID 87613405) is ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)c1.
What is the InChIKey of ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate?
The InChIKey is XBKKTSGMAPVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2S/c1-4-34-24(33)17-8-7-9-20(16-17)29-26(35)28-19-14-12-18(13-15-19)27-25-30-22-11-6-5-10-21(22)23(31-25)32(2)3/h5-11,16,18-19H,4,12-15H2,1-3H3,(H,27,30,31)(H2,28,29,35).
What are the key properties of ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate?
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate has a molecular weight of 492.65 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate is sourced from PubChem (CID 87613405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).