1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea

C25H38N6S — CID 87612310

IUPAC1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)NC3CCCCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6S/c1-31(2)23-21-12-8-9-13-22(21)29-24(30-23)26-19-14-16-20(17-15-19)28-25(32)27-18-10-6-4-3-5-7-11-18/h8-9,12-13,18-20H,3-7,10-11,14-17H2,1-2H3,(H,26,29,30)(H2,27,28,32)
InChIKeyLHNVOBIKKZIFFX-UHFFFAOYSA-N
MW454.69 g/mol
LogP5.00
Rot. Bonds5

About 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea

1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 87612310) has the molecular formula C25H38N6S and a molecular weight of 454.69 g/mol. Its IUPAC name is 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
PubChem CID87612310
Molecular FormulaC25H38N6S
Molecular Weight454.69 g/mol
Exact Mass454.29
IUPAC Name1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)NC3CCCCCCC3)CC2)nc2ccccc12
InChIInChI=1S/C25H38N6S/c1-31(2)23-21-12-8-9-13-22(21)29-24(30-23)26-19-14-16-20(17-15-19)28-25(32)27-18-10-6-4-3-5-7-11-18/h8-9,12-13,18-20H,3-7,10-11,14-17H2,1-2H3,(H,26,29,30)(H2,27,28,32)
InChIKeyLHNVOBIKKZIFFX-UHFFFAOYSA-N
XLogP5.00
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea with MolForge

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Related Compounds

1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
CID 11490753
[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-[1-(4-fluorophenyl)ethyl]thiourea
CID 87849611
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-5-iodofuran-2-carboxamide
CID 70995699
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2-methylphenyl)propanamide
CID 163863609

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea (CID 87612310) is 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)NC3CCCCCCC3)CC2)nc2ccccc12.
What is the InChIKey of 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea?
The InChIKey is LHNVOBIKKZIFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6S/c1-31(2)23-21-12-8-9-13-22(21)29-24(30-23)26-19-14-16-20(17-15-19)28-25(32)27-18-10-6-4-3-5-7-11-18/h8-9,12-13,18-20H,3-7,10-11,14-17H2,1-2H3,(H,26,29,30)(H2,27,28,32).
What are the key properties of 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea?
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 454.69 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 87612310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).