1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea

C30H31N5O3S — CID 1410169

IUPAC1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea
SMILESCOc1ccc(-n2c(NNC(=S)NCc3ccco3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C30H31N5O3S/c1-37-22-13-11-21(12-14-22)35-27(36)25-26(32-28(35)33-34-29(39)31-19-23-9-7-17-38-23)24-10-4-3-8-20(24)18-30(25)15-5-2-6-16-30/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3,(H,32,33)(H2,31,34,39)
InChIKeyZCOLZZSSLWBOFQ-UHFFFAOYSA-N
MW541.68 g/mol
LogP5.25
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea

1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea (PubChem CID 1410169) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea
PubChem CID1410169
Molecular FormulaC30H31N5O3S
Molecular Weight541.68 g/mol
Exact Mass541.21
IUPAC Name1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea
SMILESCOc1ccc(-n2c(NNC(=S)NCc3ccco3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1
InChIInChI=1S/C30H31N5O3S/c1-37-22-13-11-21(12-14-22)35-27(36)25-26(32-28(35)33-34-29(39)31-19-23-9-7-17-38-23)24-10-4-3-8-20(24)18-30(25)15-5-2-6-16-30/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3,(H,32,33)(H2,31,34,39)
InChIKeyZCOLZZSSLWBOFQ-UHFFFAOYSA-N
XLogP5.25
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-(3-benzyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)propanehydrazide
CID 5221655
2-(2-benzylidenehydrazinyl)-3-(2-methoxyphenyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 3768284
N'-[3-[(4R)-2,2-dimethyloxan-4-yl]-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]-2-phenylacetohydrazide
CID 40597495
2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanyl-N-phenylpropanamide
CID 5062000
3-benzyl-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 2861831
(4-methylphenyl) 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetate
CID 126575010
N-(furan-2-ylmethyl)-1,3-bis(4-methoxyphenyl)pyrazole-5-carboxamide
CID 4597615
1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
CID 135467385
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 46871602
1-N-(furan-2-ylmethyl)-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974663
3-(2,2-dimethyloxan-4-yl)-2-hydrazinylspiro[6H-benzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 163183714
N-(furan-2-ylmethyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1042089

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea (CID 1410169) is 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea is COc1ccc(-n2c(NNC(=S)NCc3ccco3)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea?
The InChIKey is ZCOLZZSSLWBOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-37-22-13-11-21(12-14-22)35-27(36)25-26(32-28(35)33-34-29(39)31-19-23-9-7-17-38-23)24-10-4-3-8-20(24)18-30(25)15-5-2-6-16-30/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3,(H,32,33)(H2,31,34,39).
What are the key properties of 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea?
1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea has a molecular weight of 541.68 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[3-(4-methoxyphenyl)-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl]amino]thiourea is sourced from PubChem (CID 1410169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).