(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol

C18H30BN3O2S — CID 177227935

IUPAC(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol
SMILESCC1(C)OB(c2ccc(S)cc2)OC1(C)C.N/C=C\N(N)C1CCC1
InChIInChI=1S/C12H17BO2S.C6H13N3/c1-11(2)12(3,4)15-13(14-11)9-5-7-10(16)8-6-9;7-4-5-9(8)6-2-1-3-6/h5-8,16H,1-4H3;4-6H,1-3,7-8H2/b;5-4-
InChIKeyAQPCGWAAECDLGX-GUHKXDMSSA-N
MW363.34 g/mol
LogP2.42
Rot. Bonds3

About (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol

(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol (PubChem CID 177227935) has the molecular formula C18H30BN3O2S and a molecular weight of 363.34 g/mol. Its IUPAC name is (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol.

Molecular Properties

Compound Name(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol
PubChem CID177227935
Molecular FormulaC18H30BN3O2S
Molecular Weight363.34 g/mol
Exact Mass363.22
IUPAC Name(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol
SMILESCC1(C)OB(c2ccc(S)cc2)OC1(C)C.N/C=C\N(N)C1CCC1
InChIInChI=1S/C12H17BO2S.C6H13N3/c1-11(2)12(3,4)15-13(14-11)9-5-7-10(16)8-6-9;7-4-5-9(8)6-2-1-3-6/h5-8,16H,1-4H3;4-6H,1-3,7-8H2/b;5-4-
InChIKeyAQPCGWAAECDLGX-GUHKXDMSSA-N
XLogP2.42
TPSA73.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 143516798
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
4,4,5,5-tetramethyl-2-[4-[2-(oxan-4-yl)ethenyl]phenyl]-1,3,2-dioxaborolane
CID 175552582
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
(2R,5R)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 67237507
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
CID 140810928
N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
CID 56737728
2-(4-ethenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 23629516

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol?
The IUPAC name of (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol (CID 177227935) is (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol.
What is the SMILES notation for (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol?
The canonical SMILES for (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol is CC1(C)OB(c2ccc(S)cc2)OC1(C)C.N/C=C\N(N)C1CCC1.
What is the InChIKey of (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol?
The InChIKey is AQPCGWAAECDLGX-GUHKXDMSSA-N. The full InChI is InChI=1S/C12H17BO2S.C6H13N3/c1-11(2)12(3,4)15-13(14-11)9-5-7-10(16)8-6-9;7-4-5-9(8)6-2-1-3-6/h5-8,16H,1-4H3;4-6H,1-3,7-8H2/b;5-4-.
What are the key properties of (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol?
(Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol has a molecular weight of 363.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(cyclobutyl)amino]ethenamine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenethiol is sourced from PubChem (CID 177227935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).