S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride

C13H23ClN6O2S — CID 18606676

IUPACS-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride
SMILESCCCCN(CC(=O)[C@@H]1CCCN1)C(=O)Sc1nnnn1C.Cl
InChIInChI=1S/C13H22N6O2S.ClH/c1-3-4-8-19(9-11(20)10-6-5-7-14-10)13(21)22-12-15-16-17-18(12)2;/h10,14H,3-9H2,1-2H3;1H/t10-;/m0./s1
InChIKeyZZWOHXPQOVBDJN-PPHPATTJSA-N
MW362.89 g/mol
LogP1.27
Rot. Bonds7

About S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride

S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride (PubChem CID 18606676) has the molecular formula C13H23ClN6O2S and a molecular weight of 362.89 g/mol. Its IUPAC name is S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride.

Molecular Properties

Compound NameS-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride
PubChem CID18606676
Molecular FormulaC13H23ClN6O2S
Molecular Weight362.89 g/mol
Exact Mass362.13
IUPAC NameS-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride
SMILESCCCCN(CC(=O)[C@@H]1CCCN1)C(=O)Sc1nnnn1C.Cl
InChIInChI=1S/C13H22N6O2S.ClH/c1-3-4-8-19(9-11(20)10-6-5-7-14-10)13(21)22-12-15-16-17-18(12)2;/h10,14H,3-9H2,1-2H3;1H/t10-;/m0./s1
InChIKeyZZWOHXPQOVBDJN-PPHPATTJSA-N
XLogP1.27
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1-methyltetrazol-5-yl) N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]-N-propylsulfanylcarbamate;hydrochloride
CID 18606677
(2S)-N,N-dipentylpyrrolidine-2-carboxamide
CID 61165096
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
(2R)-N,N-dipentylpiperidine-2-carboxamide
CID 93372342
1-methyl-5-(3-pyrrolidin-2-ylpropylsulfanyl)tetrazole
CID 62480319
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062173
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
N-butyl-N-(2-methoxyethyl)piperidine-2-carboxamide;hydrochloride
CID 119322175
2-[propyl-[(2R)-pyrrolidine-2-carbonyl]amino]acetic acid
CID 103869567
N,N-dibutyl-2-(3-methylpiperidin-2-yl)acetamide
CID 107147528
N-butyl-N-ethyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119676464
N-(2-amino-2-oxoethyl)-N-butyl-3-methylpiperidine-2-carboxamide
CID 55060466

Frequently Asked Questions

What is the IUPAC name of S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride?
The IUPAC name of S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride (CID 18606676) is S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride.
What is the SMILES notation for S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride?
The canonical SMILES for S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride is CCCCN(CC(=O)[C@@H]1CCCN1)C(=O)Sc1nnnn1C.Cl.
What is the InChIKey of S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride?
The InChIKey is ZZWOHXPQOVBDJN-PPHPATTJSA-N. The full InChI is InChI=1S/C13H22N6O2S.ClH/c1-3-4-8-19(9-11(20)10-6-5-7-14-10)13(21)22-12-15-16-17-18(12)2;/h10,14H,3-9H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride?
S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride has a molecular weight of 362.89 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-methyltetrazol-5-yl) N-butyl-N-[2-oxo-2-[(2S)-pyrrolidin-2-yl]ethyl]carbamothioate;hydrochloride is sourced from PubChem (CID 18606676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).