1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea

C24H31N7S — CID 23027272

IUPAC1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)Nc3ccccc3C#N)CC2)nc2c1CCCC2
InChIInChI=1S/C24H31N7S/c1-31(2)22-19-8-4-6-10-21(19)28-23(30-22)26-17-11-13-18(14-12-17)27-24(32)29-20-9-5-3-7-16(20)15-25/h3,5,7,9,17-18H,4,6,8,10-14H2,1-2H3,(H,26,28,30)(H2,27,29,32)
InChIKeyJMLHQHULANEIIC-UHFFFAOYSA-N
MW449.63 g/mol
LogP4.00
Rot. Bonds5

About 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea

1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23027272) has the molecular formula C24H31N7S and a molecular weight of 449.63 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
PubChem CID23027272
Molecular FormulaC24H31N7S
Molecular Weight449.63 g/mol
Exact Mass449.24
IUPAC Name1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)Nc3ccccc3C#N)CC2)nc2c1CCCC2
InChIInChI=1S/C24H31N7S/c1-31(2)22-19-8-4-6-10-21(19)28-23(30-22)26-17-11-13-18(14-12-17)27-24(32)29-20-9-5-3-7-16(20)15-25/h3,5,7,9,17-18H,4,6,8,10-14H2,1-2H3,(H,26,28,30)(H2,27,29,32)
InChIKeyJMLHQHULANEIIC-UHFFFAOYSA-N
XLogP4.00
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea with MolForge

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Related Compounds

1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027095
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23026847
1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026617
2-(2-bromophenyl)-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]acetamide
CID 23027406
3-benzoyl-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]benzamide
CID 23026622
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 23027071
1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026602
1-(4-bromo-2,6-difluorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23027524
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-(4-cyanophenyl)-1-[[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 174503871
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (CID 23027272) is 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)Nc3ccccc3C#N)CC2)nc2c1CCCC2.
What is the InChIKey of 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The InChIKey is JMLHQHULANEIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7S/c1-31(2)22-19-8-4-6-10-21(19)28-23(30-22)26-17-11-13-18(14-12-17)27-24(32)29-20-9-5-3-7-16(20)15-25/h3,5,7,9,17-18H,4,6,8,10-14H2,1-2H3,(H,26,28,30)(H2,27,29,32).
What are the key properties of 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 449.63 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23027272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).