tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C18H21Cl2N3O2S — CID 139434847

IUPACtert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(Cl)c1)C(=S)N2
InChIInChI=1S/C18H21Cl2N3O2S/c1-17(2,3)25-16(24)23-8-6-18(7-9-23)21-14(15(26)22-18)11-4-5-12(19)13(20)10-11/h4-5,10H,6-9H2,1-3H3,(H,22,26)
InChIKeyLBCUVLCBMHRXHQ-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 139434847) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID139434847
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Nametert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(Cl)c1)C(=S)N2
InChIInChI=1S/C18H21Cl2N3O2S/c1-17(2,3)25-16(24)23-8-6-18(7-9-23)21-14(15(26)22-18)11-4-5-12(19)13(20)10-11/h4-5,10H,6-9H2,1-3H3,(H,22,26)
InChIKeyLBCUVLCBMHRXHQ-UHFFFAOYSA-N
XLogP4.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-(3,4-dichlorophenyl)-4-[(E)-3-oxobut-1-enyl]piperidine-1-carboxylate
CID 163711978
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
tert-butyl 4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 60597678
tert-butyl 3-(4-methoxyphenyl)-2-sulfanyl-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 155672761
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 139434847) is tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(Cl)c1)C(=S)N2.
What is the InChIKey of tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is LBCUVLCBMHRXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-17(2,3)25-16(24)23-8-6-18(7-9-23)21-14(15(26)22-18)11-4-5-12(19)13(20)10-11/h4-5,10H,6-9H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 414.36 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 139434847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).