azane;bis(benzenecarbothioic S-acid);pyrrolidine

C18H24N2O2S2 — CID 175276149

IUPACazane;bis(benzenecarbothioic S-acid);pyrrolidine
SMILESC1CCNC1.N.O=C(S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/2C7H6OS.C4H9N.H3N/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h2*1-5H,(H,8,9);5H,1-4H2;1H3
InChIKeyNBHMHRQWHYTWTL-UHFFFAOYSA-N
MW364.54 g/mol
LogP4.05
Rot. Bonds2

About azane;bis(benzenecarbothioic S-acid);pyrrolidine

azane;bis(benzenecarbothioic S-acid);pyrrolidine (PubChem CID 175276149) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is azane;bis(benzenecarbothioic S-acid);pyrrolidine.

Molecular Properties

Compound Nameazane;bis(benzenecarbothioic S-acid);pyrrolidine
PubChem CID175276149
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Nameazane;bis(benzenecarbothioic S-acid);pyrrolidine
SMILESC1CCNC1.N.O=C(S)c1ccccc1.O=C(S)c1ccccc1
InChIInChI=1S/2C7H6OS.C4H9N.H3N/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h2*1-5H,(H,8,9);5H,1-4H2;1H3
InChIKeyNBHMHRQWHYTWTL-UHFFFAOYSA-N
XLogP4.05
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87087528
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Frequently Asked Questions

What is the IUPAC name of azane;bis(benzenecarbothioic S-acid);pyrrolidine?
The IUPAC name of azane;bis(benzenecarbothioic S-acid);pyrrolidine (CID 175276149) is azane;bis(benzenecarbothioic S-acid);pyrrolidine.
What is the SMILES notation for azane;bis(benzenecarbothioic S-acid);pyrrolidine?
The canonical SMILES for azane;bis(benzenecarbothioic S-acid);pyrrolidine is C1CCNC1.N.O=C(S)c1ccccc1.O=C(S)c1ccccc1.
What is the InChIKey of azane;bis(benzenecarbothioic S-acid);pyrrolidine?
The InChIKey is NBHMHRQWHYTWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6OS.C4H9N.H3N/c2*8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1;/h2*1-5H,(H,8,9);5H,1-4H2;1H3.
What are the key properties of azane;bis(benzenecarbothioic S-acid);pyrrolidine?
azane;bis(benzenecarbothioic S-acid);pyrrolidine has a molecular weight of 364.54 g/mol, XLogP of 4.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bis(benzenecarbothioic S-acid);pyrrolidine is sourced from PubChem (CID 175276149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).