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

C20H25N5OS — CID 135525908

IUPAC1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
SMILESCCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H25N5OS/c1-2-21-19(27)25-24-18-22-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(26)23-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H2,21,25,27)(H2,22,23,24,26)
InChIKeyXNAFGBWAAKVHCF-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.01
Rot. Bonds3

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

1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea (PubChem CID 135525908) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
PubChem CID135525908
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
SMILESCCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H25N5OS/c1-2-21-19(27)25-24-18-22-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(26)23-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H2,21,25,27)(H2,22,23,24,26)
InChIKeyXNAFGBWAAKVHCF-UHFFFAOYSA-N
XLogP3.01
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.01
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'}

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

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Related Compounds

1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
CID 135467385
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135464578
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538
1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea
CID 1410169
5,5-diethyl-2-(2-hydroxyethylamino)-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135463186
(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135843635
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
3-ethyl-2-(2-hydroxyethylsulfanyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 23612518

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
The IUPAC name of 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea (CID 135525908) is 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea is CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
The InChIKey is XNAFGBWAAKVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-2-21-19(27)25-24-18-22-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(26)23-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H2,21,25,27)(H2,22,23,24,26).
What are the key properties of 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea?
1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea has a molecular weight of 383.52 g/mol, XLogP of 3.01, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea is sourced from PubChem (CID 135525908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).