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

C23H29N5OS — CID 135467385

IUPAC1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
SMILESO=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N5OS/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/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29)
InChIKeyWPRLNILSGSTGSP-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.93
Rot. Bonds3

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

1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea (PubChem CID 135467385) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
PubChem CID135467385
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
SMILESO=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N5OS/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/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29)
InChIKeyWPRLNILSGSTGSP-UHFFFAOYSA-N
XLogP3.93
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.93
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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Related Compounds

1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
CID 135525908
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350
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-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
1-cyclohexyl-3-[(3-oxoinden-1-yl)amino]thiourea
CID 2415125
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538
(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135843635
(14R)-14-phenylspiro[15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaene-9,1'-cyclopentane]-11-one
CID 1346293
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-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 163183714
N'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655

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?
The IUPAC name of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea (CID 135467385) is 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea is 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?
The InChIKey is WPRLNILSGSTGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/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/h4-5,8,11,16H,1-3,6-7,9-10,12-14H2,(H2,24,28,30)(H2,25,26,27,29).
What are the key properties of 1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea?
1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea has a molecular weight of 423.59 g/mol, XLogP of 3.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 135467385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).