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

C27H33N5O2S — CID 135517085

IUPAC1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol
SMILESCCO.O=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H27N5OS.C2H6O/c31-22-20-21(19-12-6-5-11-18(19)15-25(20)13-7-2-8-14-25)27-23(28-22)29-30-24(32)26-16-17-9-3-1-4-10-17;1-2-3/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31);3H,2H2,1H3
InChIKeyUNWJKJNOQDAIQC-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.18
Rot. Bonds4

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

1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol (PubChem CID 135517085) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol.

Molecular Properties

Compound Name1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol
PubChem CID135517085
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol
SMILESCCO.O=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H27N5OS.C2H6O/c31-22-20-21(19-12-6-5-11-18(19)15-25(20)13-7-2-8-14-25)27-23(28-22)29-30-24(32)26-16-17-9-3-1-4-10-17;1-2-3/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31);3H,2H2,1H3
InChIKeyUNWJKJNOQDAIQC-UHFFFAOYSA-N
XLogP4.18
TPSA102.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol?
The IUPAC name of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol (CID 135517085) is 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol.
What is the SMILES notation for 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol?
The canonical SMILES for 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol is CCO.O=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol?
The InChIKey is UNWJKJNOQDAIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS.C2H6O/c31-22-20-21(19-12-6-5-11-18(19)15-25(20)13-7-2-8-14-25)27-23(28-22)29-30-24(32)26-16-17-9-3-1-4-10-17;1-2-3/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31);3H,2H2,1H3.
What are the key properties of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol?
1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol has a molecular weight of 491.66 g/mol, XLogP of 4.18, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol is sourced from PubChem (CID 135517085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).