(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol

C8H23N5S2 — CID 139292702

IUPAC(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@@](N)(CS)NC[C@](N)(CS)NC
InChIInChI=1S/C8H23N5S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6,9-10H2,1-2H3/t7-,8+/m1/s1
InChIKeyDJDFFMKBVOXONT-SFYZADRCSA-N
MW253.44 g/mol
LogP-1.82
Rot. Bonds8

About (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol

(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (PubChem CID 139292702) has the molecular formula C8H23N5S2 and a molecular weight of 253.44 g/mol. Its IUPAC name is (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
PubChem CID139292702
Molecular FormulaC8H23N5S2
Molecular Weight253.44 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
SMILESCNC[C@@](N)(CS)NC[C@](N)(CS)NC
InChIInChI=1S/C8H23N5S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6,9-10H2,1-2H3/t7-,8+/m1/s1
InChIKeyDJDFFMKBVOXONT-SFYZADRCSA-N
XLogP-1.82
TPSA88.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.44
LogP ≤ 5-1.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The IUPAC name of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol (CID 139292702) is (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol.
What is the SMILES notation for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The canonical SMILES for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is CNC[C@@](N)(CS)NC[C@](N)(CS)NC.
What is the InChIKey of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
The InChIKey is DJDFFMKBVOXONT-SFYZADRCSA-N. The full InChI is InChI=1S/C8H23N5S2/c1-11-3-8(10,6-15)13-4-7(9,5-14)12-2/h11-15H,3-6,9-10H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol?
(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol has a molecular weight of 253.44 g/mol, XLogP of -1.82, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 139292702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).