(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide

C9H21N3S — CID 87430266

IUPAC(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide
SMILESCC(C)C[C@@H](C)NC(=S)[C@@H](N)CN
InChIInChI=1S/C9H21N3S/c1-6(2)4-7(3)12-9(13)8(11)5-10/h6-8H,4-5,10-11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyCKUYRBWFHRIBLH-SFYZADRCSA-N
MW203.35 g/mol
LogP0.62
Rot. Bonds5

About (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide

(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide (PubChem CID 87430266) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide.

Molecular Properties

Compound Name(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide
PubChem CID87430266
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide
SMILESCC(C)C[C@@H](C)NC(=S)[C@@H](N)CN
InChIInChI=1S/C9H21N3S/c1-6(2)4-7(3)12-9(13)8(11)5-10/h6-8H,4-5,10-11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyCKUYRBWFHRIBLH-SFYZADRCSA-N
XLogP0.62
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide?
The IUPAC name of (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide (CID 87430266) is (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide.
What is the SMILES notation for (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide?
The canonical SMILES for (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide is CC(C)C[C@@H](C)NC(=S)[C@@H](N)CN.
What is the InChIKey of (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide?
The InChIKey is CKUYRBWFHRIBLH-SFYZADRCSA-N. The full InChI is InChI=1S/C9H21N3S/c1-6(2)4-7(3)12-9(13)8(11)5-10/h6-8H,4-5,10-11H2,1-3H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide?
(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide has a molecular weight of 203.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide is sourced from PubChem (CID 87430266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).