1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol

C25H35N5O2S — CID 135541143

IUPAC1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol
SMILESCCO.O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N5OS.C2H6O/c29-20-18-19(17-11-5-4-8-15(17)14-23(18)12-6-7-13-23)25-21(26-20)27-28-22(30)24-16-9-2-1-3-10-16;1-2-3/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29);3H,2H2,1H3
InChIKeyNHQDSAREMGIKAY-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.93
Rot. Bonds3

About 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol

1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol (PubChem CID 135541143) has the molecular formula C25H35N5O2S and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol
PubChem CID135541143
Molecular FormulaC25H35N5O2S
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol
SMILESCCO.O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N5OS.C2H6O/c29-20-18-19(17-11-5-4-8-15(17)14-23(18)12-6-7-13-23)25-21(26-20)27-28-22(30)24-16-9-2-1-3-10-16;1-2-3/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29);3H,2H2,1H3
InChIKeyNHQDSAREMGIKAY-UHFFFAOYSA-N
XLogP3.93
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-allyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)hydrazinecarbothioamide
CID 135399028
N-allyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 135444524
1-Benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol
CID 135517085
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135468512
2-[(2-hydroxyethyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135463746
2-[(3-hydroxypropyl)amino]-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
CID 135446749
2-((3-hydroxypropyl)amino)-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4(6H)-one
CID 135420218
N-benzyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 135403374
N-cyclohexyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-2-yl)hydrazinecarbothioamide
CID 135467385
2-(3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)-N-(2-methylallyl)hydrazinecarbothioamide
CID 1587120
2-(3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)-N-ethylhydrazinecarbothioamide
CID 1589751
N-allyl-2-(3-benzyl-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 1590060

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol?
The IUPAC name of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol (CID 135541143) is 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol.
What is the SMILES notation for 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol?
The canonical SMILES for 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol is CCO.O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol?
The InChIKey is NHQDSAREMGIKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.C2H6O/c29-20-18-19(17-11-5-4-8-15(17)14-23(18)12-6-7-13-23)25-21(26-20)27-28-22(30)24-16-9-2-1-3-10-16;1-2-3/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29);3H,2H2,1H3.
What are the key properties of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol?
1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol has a molecular weight of 469.66 g/mol, XLogP of 3.93, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol is sourced from PubChem (CID 135541143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).