(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine

C12H19N3S — CID 135159930

IUPAC(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine
SMILESCC(C)N(N)/C(=C\N)SCc1ccccc1
InChIInChI=1S/C12H19N3S/c1-10(2)15(14)12(8-13)16-9-11-6-4-3-5-7-11/h3-8,10H,9,13-14H2,1-2H3/b12-8+
InChIKeyBOUZYHAFXVARPB-XYOKQWHBSA-N
MW237.37 g/mol
LogP2.26
Rot. Bonds5

About (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine

(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine (PubChem CID 135159930) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine.

Molecular Properties

Compound Name(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine
PubChem CID135159930
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine
SMILESCC(C)N(N)/C(=C\N)SCc1ccccc1
InChIInChI=1S/C12H19N3S/c1-10(2)15(14)12(8-13)16-9-11-6-4-3-5-7-11/h3-8,10H,9,13-14H2,1-2H3/b12-8+
InChIKeyBOUZYHAFXVARPB-XYOKQWHBSA-N
XLogP2.26
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-3-phenylpropan-1-amine
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2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
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1-[2,2-bis(benzylsulfanyl)ethenyl]-4-chlorobenzene
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benzyl N'-(propan-2-ylideneamino)carbamimidothioate
CID 5385994
ethane;hydroxysulfanylmethylbenzene
CID 143821204
N-(1-aminopropan-2-yl)-2-benzylsulfanyl-N-methylpropanamide
CID 119581950
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
(Z)-1-[amino(benzyl)amino]ethene-1,2-diamine
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CID 10877515
ethane;2-methyl-3-phenylpropan-1-amine
CID 90796605

Frequently Asked Questions

What is the IUPAC name of (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine?
The IUPAC name of (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine (CID 135159930) is (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine.
What is the SMILES notation for (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine?
The canonical SMILES for (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine is CC(C)N(N)/C(=C\N)SCc1ccccc1.
What is the InChIKey of (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine?
The InChIKey is BOUZYHAFXVARPB-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H19N3S/c1-10(2)15(14)12(8-13)16-9-11-6-4-3-5-7-11/h3-8,10H,9,13-14H2,1-2H3/b12-8+.
What are the key properties of (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine?
(E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine has a molecular weight of 237.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[amino(propan-2-yl)amino]-2-benzylsulfanylethenamine is sourced from PubChem (CID 135159930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).