1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea

C20H28N4O2S — CID 8683808

IUPAC1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
SMILESCCCCc1ccc(NC(=S)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C20H28N4O2S/c1-3-4-5-15-6-8-16(9-7-15)21-18(27)23-24-17(25)20(22-19(24)26)12-10-14(2)11-13-20/h6-9,14H,3-5,10-13H2,1-2H3,(H,22,26)(H2,21,23,27)
InChIKeyBHQHDBWJZTXASZ-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.73
Rot. Bonds5

About 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea

1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea (PubChem CID 8683808) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
PubChem CID8683808
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
SMILESCCCCc1ccc(NC(=S)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1
InChIInChI=1S/C20H28N4O2S/c1-3-4-5-15-6-8-16(9-7-15)21-18(27)23-24-17(25)20(22-19(24)26)12-10-14(2)11-13-20/h6-9,14H,3-5,10-13H2,1-2H3,(H,22,26)(H2,21,23,27)
InChIKeyBHQHDBWJZTXASZ-UHFFFAOYSA-N
XLogP3.73
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
CID 8683796
N-(4-butylphenyl)-4-methylpiperidine-1-carboxamide
CID 115581766
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
1-(4-butylphenyl)-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 29057113
N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(4-phenylphenyl)acetamide
CID 27802749
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
N-(4-butylphenyl)-2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181711
N-(4-butylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 7181712
N-(4-butylphenyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 30388448
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea (CID 8683808) is 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea is CCCCc1ccc(NC(=S)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea?
The InChIKey is BHQHDBWJZTXASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-3-4-5-15-6-8-16(9-7-15)21-18(27)23-24-17(25)20(22-19(24)26)12-10-14(2)11-13-20/h6-9,14H,3-5,10-13H2,1-2H3,(H,22,26)(H2,21,23,27).
What are the key properties of 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea?
1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea has a molecular weight of 388.54 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea is sourced from PubChem (CID 8683808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).