S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride

C10H15ClN2OS — CID 137464272

IUPACS-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride
SMILESCl.NC(=O)SC[C@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N2OS.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m1./s1
InChIKeyNONRJGXVVVTIOJ-SBSPUUFOSA-N
MW246.76 g/mol
LogP1.79
Rot. Bonds4

About S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride

S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride (PubChem CID 137464272) has the molecular formula C10H15ClN2OS and a molecular weight of 246.76 g/mol. Its IUPAC name is S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride.

Molecular Properties

Compound NameS-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride
PubChem CID137464272
Molecular FormulaC10H15ClN2OS
Molecular Weight246.76 g/mol
Exact Mass246.06
IUPAC NameS-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride
SMILESCl.NC(=O)SC[C@H](N)Cc1ccccc1
InChIInChI=1S/C10H14N2OS.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m1./s1
InChIKeyNONRJGXVVVTIOJ-SBSPUUFOSA-N
XLogP1.79
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-amino-5-phenylpentanamide;hydrochloride
CID 137464473
(2-amino-3-phenylpropyl)urea
CID 137464572
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
alumane;2-amino-3-phenylpropanoic acid;zirconium;hydrochloride
CID 173334199
5-amino-6-phenylhexan-2-one
CID 90094782
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
(2R,5R)-1,6-diphenylhexane-2,5-diamine;methane
CID 160625551
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride?
The IUPAC name of S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride (CID 137464272) is S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride.
What is the SMILES notation for S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride?
The canonical SMILES for S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride is Cl.NC(=O)SC[C@H](N)Cc1ccccc1.
What is the InChIKey of S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride?
The InChIKey is NONRJGXVVVTIOJ-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H14N2OS.ClH/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H2,12,13);1H/t9-;/m1./s1.
What are the key properties of S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride?
S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride has a molecular weight of 246.76 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-amino-3-phenylpropyl] carbamothioate;hydrochloride is sourced from PubChem (CID 137464272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).