ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate

C13H18N2O2S — CID 12715853

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

About ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate

ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate (PubChem CID 12715853) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate.

Molecular Properties

Compound Nameethyl 3-(phenylmethoxycarbonylamino)propanimidothioate
PubChem CID12715853
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nameethyl 3-(phenylmethoxycarbonylamino)propanimidothioate
SMILES[H]/N=C(/CCNC(=O)OCc1ccccc1)SCC
InChIInChI=1S/C13H18N2O2S/c1-2-18-12(14)8-9-15-13(16)17-10-11-6-4-3-5-7-11/h3-7,14H,2,8-10H2,1H3,(H,15,16)/b14-12-
InChIKeyQPTKTHNRQAATNV-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate?
The IUPAC name of ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate (CID 12715853) is ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate.
What is the SMILES notation for ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate?
The canonical SMILES for ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate is [H]/N=C(/CCNC(=O)OCc1ccccc1)SCC.
What is the InChIKey of ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate?
The InChIKey is QPTKTHNRQAATNV-OWBHPGMISA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-18-12(14)8-9-15-13(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 ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate?
ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate 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 ethyl 3-(phenylmethoxycarbonylamino)propanimidothioate is sourced from PubChem (CID 12715853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).