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

C24H32N6O2S — CID 23027890

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)Nc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2
InChIInChI=1S/C24H32N6O2S/c1-30(2)22-18-5-3-4-6-19(18)28-23(29-22)25-15-7-9-16(10-8-15)26-24(33)27-17-11-12-20-21(13-17)32-14-31-20/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,28,29)(H2,26,27,33)
InChIKeyFZBJCFKNFYKZHI-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.86
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23027890) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
PubChem CID23027890
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
SMILESCN(C)c1nc(NC2CCC(NC(=S)Nc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2
InChIInChI=1S/C24H32N6O2S/c1-30(2)22-18-5-3-4-6-19(18)28-23(29-22)25-15-7-9-16(10-8-15)26-24(33)27-17-11-12-20-21(13-17)32-14-31-20/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,28,29)(H2,26,27,33)
InChIKeyFZBJCFKNFYKZHI-UHFFFAOYSA-N
XLogP3.86
TPSA83.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027272
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 87995829
N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-4-fluoro-3-methylbenzamide
CID 23027256
2-(2-bromophenyl)-N-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]acetamide
CID 23027406
1-(3-chloro-2-methylphenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026617
1-(4-chloro-2-nitrophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]urea
CID 23026602
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 23027071
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
CID 87633680
1-(1,3-benzodioxol-5-yl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)thiourea
CID 53489090
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (CID 23027890) is 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)Nc3ccc4c(c3)OCO4)CC2)nc2c1CCCC2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
The InChIKey is FZBJCFKNFYKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-30(2)22-18-5-3-4-6-19(18)28-23(29-22)25-15-7-9-16(10-8-15)26-24(33)27-17-11-12-20-21(13-17)32-14-31-20/h11-13,15-16H,3-10,14H2,1-2H3,(H,25,28,29)(H2,26,27,33).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 468.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23027890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).