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

C25H27N5OS — CID 135403374

IUPAC1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
SMILESO=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H27N5OS/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/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31)
InChIKeyJTJSAVQXRJLEKB-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.19
Rot. Bonds4

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

1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea (PubChem CID 135403374) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
PubChem CID135403374
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
SMILESO=c1[nH]c(NNC(=S)NCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C25H27N5OS/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/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31)
InChIKeyJTJSAVQXRJLEKB-UHFFFAOYSA-N
XLogP4.19
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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?
The IUPAC name of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea (CID 135403374) is 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea is 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?
The InChIKey is JTJSAVQXRJLEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/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/h1,3-6,9-12H,2,7-8,13-16H2,(H2,26,30,32)(H2,27,28,29,31).
What are the key properties of 1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
1-benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea has a molecular weight of 445.59 g/mol, XLogP of 4.19, 4 rotatable bonds, 4 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 135403374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).