1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol

C11H27N3S2 — CID 13401100

IUPAC1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol
SMILESCC(C)(S)CNCC(CN)NCC(C)(C)S
InChIInChI=1S/C11H27N3S2/c1-10(2,15)7-13-6-9(5-12)14-8-11(3,4)16/h9,13-16H,5-8,12H2,1-4H3
InChIKeyPLQRSHOUPIPXNV-UHFFFAOYSA-N
MW265.49 g/mol
LogP0.91
Rot. Bonds8

About 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol

1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol (PubChem CID 13401100) has the molecular formula C11H27N3S2 and a molecular weight of 265.49 g/mol. Its IUPAC name is 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol
PubChem CID13401100
Molecular FormulaC11H27N3S2
Molecular Weight265.49 g/mol
Exact Mass265.16
IUPAC Name1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol
SMILESCC(C)(S)CNCC(CN)NCC(C)(C)S
InChIInChI=1S/C11H27N3S2/c1-10(2,15)7-13-6-9(5-12)14-8-11(3,4)16/h9,13-16H,5-8,12H2,1-4H3
InChIKeyPLQRSHOUPIPXNV-UHFFFAOYSA-N
XLogP0.91
TPSA50.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.49
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol?
The IUPAC name of 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol (CID 13401100) is 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol is CC(C)(S)CNCC(CN)NCC(C)(C)S.
What is the InChIKey of 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol?
The InChIKey is PLQRSHOUPIPXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N3S2/c1-10(2,15)7-13-6-9(5-12)14-8-11(3,4)16/h9,13-16H,5-8,12H2,1-4H3.
What are the key properties of 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol?
1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol has a molecular weight of 265.49 g/mol, XLogP of 0.91, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-amino-2-[(2-methyl-2-sulfanylpropyl)amino]propyl]amino]-2-methylpropane-2-thiol is sourced from PubChem (CID 13401100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).