(2S)-2-isothiocyanato-3-phenylpropanamide

C10H10N2OS — CID 150016333

IUPAC(2S)-2-isothiocyanato-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)N=C=S
InChIInChI=1S/C10H10N2OS/c11-10(13)9(12-7-14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,13)/t9-/m0/s1
InChIKeyDEIPLPQTBPPDEO-VIFPVBQESA-N
MW206.27 g/mol
LogP1.19
Rot. Bonds4

About (2S)-2-isothiocyanato-3-phenylpropanamide

(2S)-2-isothiocyanato-3-phenylpropanamide (PubChem CID 150016333) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is (2S)-2-isothiocyanato-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-isothiocyanato-3-phenylpropanamide
PubChem CID150016333
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name(2S)-2-isothiocyanato-3-phenylpropanamide
SMILESNC(=O)[C@H](Cc1ccccc1)N=C=S
InChIInChI=1S/C10H10N2OS/c11-10(13)9(12-7-14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,13)/t9-/m0/s1
InChIKeyDEIPLPQTBPPDEO-VIFPVBQESA-N
XLogP1.19
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
2-bromo-3-phenylpropanamide
CID 22238787
(2S)-2-bromo-3-phenylpropanamide
CID 71482600
phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride
CID 88771740
2-(1,2-diaminoethylideneamino)-3-phenylpropanoic acid
CID 146437179
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
2-(4-aminophenyl)-3-phenylpropanamide
CID 82020975
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073
phenyl 2-azido-3-phenylpropanoate
CID 75291356

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isothiocyanato-3-phenylpropanamide?
The IUPAC name of (2S)-2-isothiocyanato-3-phenylpropanamide (CID 150016333) is (2S)-2-isothiocyanato-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-isothiocyanato-3-phenylpropanamide?
The canonical SMILES for (2S)-2-isothiocyanato-3-phenylpropanamide is NC(=O)[C@H](Cc1ccccc1)N=C=S.
What is the InChIKey of (2S)-2-isothiocyanato-3-phenylpropanamide?
The InChIKey is DEIPLPQTBPPDEO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H10N2OS/c11-10(13)9(12-7-14)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H2,11,13)/t9-/m0/s1.
What are the key properties of (2S)-2-isothiocyanato-3-phenylpropanamide?
(2S)-2-isothiocyanato-3-phenylpropanamide has a molecular weight of 206.27 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isothiocyanato-3-phenylpropanamide is sourced from PubChem (CID 150016333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).