1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea

C24H28N6O3S — CID 87633680

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
SMILESCN(C)c1nc(NC2CCC(SNC(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C24H28N6O3S/c1-30(2)22-18-5-3-4-6-19(18)27-23(28-22)25-15-7-10-17(11-8-15)34-29-24(31)26-16-9-12-20-21(13-16)33-14-32-20/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,25,27,28)(H2,26,29,31)
InChIKeyRSCRBMLRGOFTEF-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.62
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea

1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea (PubChem CID 87633680) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
PubChem CID87633680
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea
SMILESCN(C)c1nc(NC2CCC(SNC(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc12
InChIInChI=1S/C24H28N6O3S/c1-30(2)22-18-5-3-4-6-19(18)27-23(28-22)25-15-7-10-17(11-8-15)34-29-24(31)26-16-9-12-20-21(13-16)33-14-32-20/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,25,27,28)(H2,26,29,31)
InChIKeyRSCRBMLRGOFTEF-UHFFFAOYSA-N
XLogP4.62
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea with MolForge

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Related Compounds

4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea
CID 68955806
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
CID 18101534
N-(1,3-benzodioxol-5-yl)-2-[(4-hydroxycyclohexyl)amino]quinoline-4-carboxamide
CID 117089739
N-(1,3-benzodioxol-5-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate
CID 68886825
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
CID 23027890
1-cyclooctyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612310
ethyl 3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]carbamothioylamino]benzoate
CID 87613405
2-(3,4-difluorophenoxy)-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]propanamide
CID 11397235
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl 3,4-difluorobenzoate
CID 68885559

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea (CID 87633680) is 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea is CN(C)c1nc(NC2CCC(SNC(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea?
The InChIKey is RSCRBMLRGOFTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-30(2)22-18-5-3-4-6-19(18)27-23(28-22)25-15-7-10-17(11-8-15)34-29-24(31)26-16-9-12-20-21(13-16)33-14-32-20/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,25,27,28)(H2,26,29,31).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea?
1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea has a molecular weight of 480.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]sulfanylurea is sourced from PubChem (CID 87633680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).