S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate

C23H26Cl2N6O2S2 — CID 18726392

IUPACS-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cc(N(C)C)cc2Cl)n1
InChIInChI=1S/C23H26Cl2N6O2S2/c1-4-19(26-23(33)34-11-10-15-8-6-5-7-9-15)20(32)14-31-28-22(27-29-31)35-21-17(24)12-16(30(2)3)13-18(21)25/h5-9,12-13,19H,4,10-11,14H2,1-3H3,(H,26,33)
InChIKeyVOGIVDKQYAVFJR-UHFFFAOYSA-N
MW553.54 g/mol
LogP5.23
Rot. Bonds11

About S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate

S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate (PubChem CID 18726392) has the molecular formula C23H26Cl2N6O2S2 and a molecular weight of 553.54 g/mol. Its IUPAC name is S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate.

Molecular Properties

Compound NameS-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
PubChem CID18726392
Molecular FormulaC23H26Cl2N6O2S2
Molecular Weight553.54 g/mol
Exact Mass552.09
IUPAC NameS-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate
SMILESCCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cc(N(C)C)cc2Cl)n1
InChIInChI=1S/C23H26Cl2N6O2S2/c1-4-19(26-23(33)34-11-10-15-8-6-5-7-9-15)20(32)14-31-28-22(27-29-31)35-21-17(24)12-16(30(2)3)13-18(21)25/h5-9,12-13,19H,4,10-11,14H2,1-3H3,(H,26,33)
InChIKeyVOGIVDKQYAVFJR-UHFFFAOYSA-N
XLogP5.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The IUPAC name of S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate (CID 18726392) is S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate.
What is the SMILES notation for S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The canonical SMILES for S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate is CCC(NC(=O)SCCc1ccccc1)C(=O)Cn1nnc(Sc2c(Cl)cc(N(C)C)cc2Cl)n1.
What is the InChIKey of S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
The InChIKey is VOGIVDKQYAVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O2S2/c1-4-19(26-23(33)34-11-10-15-8-6-5-7-9-15)20(32)14-31-28-22(27-29-31)35-21-17(24)12-16(30(2)3)13-18(21)25/h5-9,12-13,19H,4,10-11,14H2,1-3H3,(H,26,33).
What are the key properties of S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate?
S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate has a molecular weight of 553.54 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-phenylethyl) N-[1-[5-[2,6-dichloro-4-(dimethylamino)phenyl]sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamothioate is sourced from PubChem (CID 18726392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).