O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate

C21H29N3O2S — CID 90952247

IUPACO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate
SMILESS=C(NCC1CCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H29N3O2S/c27-20(22-16-17-7-3-1-4-8-17)25-24-13-11-21(12-14-24)15-19(23-26-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,27)
InChIKeyYUWIJMUJKVUNPP-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.78
Rot. Bonds4

About O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate

O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate (PubChem CID 90952247) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate.

Molecular Properties

Compound NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate
PubChem CID90952247
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate
SMILESS=C(NCC1CCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C21H29N3O2S/c27-20(22-16-17-7-3-1-4-8-17)25-24-13-11-21(12-14-24)15-19(23-26-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,27)
InChIKeyYUWIJMUJKVUNPP-UHFFFAOYSA-N
XLogP3.78
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-phenylphenyl)carbamate
CID 91408960
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 87764816
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87781852
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-tert-butylphenyl)carbamate
CID 91489585
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 91242937
1-(cyclohexylmethyl)-3-(2-phenylethyl)thiourea
CID 23821003
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(cyclohexylmethyl)carbamothioate
CID 42605017
1-cyclohexyl-N-[(4-phenylphenyl)methyl]methanamine
CID 43215570
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
1-cyclohexyl-N-[(5-phenylthiophen-2-yl)methyl]methanamine
CID 43222784
1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161827
N-(cyclohexylmethyl)-2-pyrrolidin-1-ylaniline
CID 43229105

Frequently Asked Questions

What is the IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate?
The IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate (CID 90952247) is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate.
What is the SMILES notation for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate?
The canonical SMILES for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate is S=C(NCC1CCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate?
The InChIKey is YUWIJMUJKVUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c27-20(22-16-17-7-3-1-4-8-17)25-24-13-11-21(12-14-24)15-19(23-26-21)18-9-5-2-6-10-18/h2,5-6,9-10,15,17,23H,1,3-4,7-8,11-14,16H2,(H,22,27).
What are the key properties of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate?
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate has a molecular weight of 387.55 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate is sourced from PubChem (CID 90952247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).