(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid

C10H18N6O2S — CID 44545911

IUPAC(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid
SMILESCN(C)c1nc(N[C@@H](CS)C(=O)O)nc(N(C)C)n1
InChIInChI=1S/C10H18N6O2S/c1-15(2)9-12-8(11-6(5-19)7(17)18)13-10(14-9)16(3)4/h6,19H,5H2,1-4H3,(H,17,18)(H,11,12,13,14)/t6-/m0/s1
InChIKeyRWLMADSQKZHXLQ-LURJTMIESA-N
MW286.36 g/mol
LogP-0.20
Rot. Bonds6

About (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid (PubChem CID 44545911) has the molecular formula C10H18N6O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid
PubChem CID44545911
Molecular FormulaC10H18N6O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid
SMILESCN(C)c1nc(N[C@@H](CS)C(=O)O)nc(N(C)C)n1
InChIInChI=1S/C10H18N6O2S/c1-15(2)9-12-8(11-6(5-19)7(17)18)13-10(14-9)16(3)4/h6,19H,5H2,1-4H3,(H,17,18)(H,11,12,13,14)/t6-/m0/s1
InChIKeyRWLMADSQKZHXLQ-LURJTMIESA-N
XLogP-0.20
TPSA94.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid (CID 44545911) is (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid is CN(C)c1nc(N[C@@H](CS)C(=O)O)nc(N(C)C)n1.
What is the InChIKey of (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid?
The InChIKey is RWLMADSQKZHXLQ-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N6O2S/c1-15(2)9-12-8(11-6(5-19)7(17)18)13-10(14-9)16(3)4/h6,19H,5H2,1-4H3,(H,17,18)(H,11,12,13,14)/t6-/m0/s1.
What are the key properties of (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid has a molecular weight of 286.36 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 44545911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).