propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate

C13H18N2O2S — CID 15755191

IUPACpropyl 2-(phenylmethoxycarbonylamino)ethanimidothioate
SMILES[H]/N=C(/CNC(=O)OCc1ccccc1)SCCC
InChIInChI=1S/C13H18N2O2S/c1-2-8-18-12(14)9-15-13(16)17-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3,(H,15,16)/b14-12-
InChIKeyQUJLZBGFCYMOTE-OWBHPGMISA-N
MW266.37 g/mol
LogP3.03
Rot. Bonds6

About propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate

propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate (PubChem CID 15755191) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate.

Molecular Properties

Compound Namepropyl 2-(phenylmethoxycarbonylamino)ethanimidothioate
PubChem CID15755191
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namepropyl 2-(phenylmethoxycarbonylamino)ethanimidothioate
SMILES[H]/N=C(/CNC(=O)OCc1ccccc1)SCCC
InChIInChI=1S/C13H18N2O2S/c1-2-8-18-12(14)9-15-13(16)17-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3,(H,15,16)/b14-12-
InChIKeyQUJLZBGFCYMOTE-OWBHPGMISA-N
XLogP3.03
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate
CID 12715853
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2-oxopent-3-ynyl)carbamate
CID 90065521
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
diethyl 2-[2-(phenylmethoxycarbonylamino)acetyl]oxypropanedioate
CID 3059726
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
CID 139920935
benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate
CID 174656098

Frequently Asked Questions

What is the IUPAC name of propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate?
The IUPAC name of propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate (CID 15755191) is propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate.
What is the SMILES notation for propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate?
The canonical SMILES for propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate is [H]/N=C(/CNC(=O)OCc1ccccc1)SCCC.
What is the InChIKey of propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate?
The InChIKey is QUJLZBGFCYMOTE-OWBHPGMISA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-8-18-12(14)9-15-13(16)17-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3,(H,15,16)/b14-12-.
What are the key properties of propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate?
propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate has a molecular weight of 266.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(phenylmethoxycarbonylamino)ethanimidothioate is sourced from PubChem (CID 15755191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).