O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride

C17H23ClN6O2S — CID 88657360

IUPACO-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1)C(=S)Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C17H22N6O2S.ClH/c1-12(2)22(11-15(24)14-9-6-10-18-14)17(26)25-16-19-20-21-23(16)13-7-4-3-5-8-13;/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3;1H/t14-;/m0./s1
InChIKeyOWWIXVIITCTRPN-UQKRIMTDSA-N
MW410.93 g/mol
LogP1.78
Rot. Bonds6

About O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride

O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride (PubChem CID 88657360) has the molecular formula C17H23ClN6O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride.

Molecular Properties

Compound NameO-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
PubChem CID88657360
Molecular FormulaC17H23ClN6O2S
Molecular Weight410.93 g/mol
Exact Mass410.13
IUPAC NameO-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride
SMILESCC(C)N(CC(=O)[C@@H]1CCCN1)C(=S)Oc1nnnn1-c1ccccc1.Cl
InChIInChI=1S/C17H22N6O2S.ClH/c1-12(2)22(11-15(24)14-9-6-10-18-14)17(26)25-16-19-20-21-23(16)13-7-4-3-5-8-13;/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3;1H/t14-;/m0./s1
InChIKeyOWWIXVIITCTRPN-UQKRIMTDSA-N
XLogP1.78
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride?
The IUPAC name of O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride (CID 88657360) is O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride.
What is the SMILES notation for O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride?
The canonical SMILES for O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride is CC(C)N(CC(=O)[C@@H]1CCCN1)C(=S)Oc1nnnn1-c1ccccc1.Cl.
What is the InChIKey of O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride?
The InChIKey is OWWIXVIITCTRPN-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H22N6O2S.ClH/c1-12(2)22(11-15(24)14-9-6-10-18-14)17(26)25-16-19-20-21-23(16)13-7-4-3-5-8-13;/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3;1H/t14-;/m0./s1.
What are the key properties of O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride?
O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride has a molecular weight of 410.93 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-phenyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propan-2-ylcarbamothioate;hydrochloride is sourced from PubChem (CID 88657360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).