3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one

C30H31Cl2N7OS — CID 70019862

IUPAC3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
SMILESCC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C.Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
InChIInChI=1S/C16H23N3OS.C14H8Cl2N4/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13;15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h6-10,12H,11H2,1-5H3;1-8H/b17-14-;
InChIKeySBTGEBHRGRUFOC-SBBUSYCLSA-N
MW608.60 g/mol
LogP8.09
Rot. Bonds4

About 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one

3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one (PubChem CID 70019862) has the molecular formula C30H31Cl2N7OS and a molecular weight of 608.60 g/mol. Its IUPAC name is 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
PubChem CID70019862
Molecular FormulaC30H31Cl2N7OS
Molecular Weight608.60 g/mol
Exact Mass607.17
IUPAC Name3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one
SMILESCC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C.Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
InChIInChI=1S/C16H23N3OS.C14H8Cl2N4/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13;15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h6-10,12H,11H2,1-5H3;1-8H/b17-14-;
InChIKeySBTGEBHRGRUFOC-SBBUSYCLSA-N
XLogP8.09
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one?
The IUPAC name of 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one (CID 70019862) is 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one is CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C.Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1.
What is the InChIKey of 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one?
The InChIKey is SBTGEBHRGRUFOC-SBBUSYCLSA-N. The full InChI is InChI=1S/C16H23N3OS.C14H8Cl2N4/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13;15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h6-10,12H,11H2,1-5H3;1-8H/b17-14-;.
What are the key properties of 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one?
3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one has a molecular weight of 608.60 g/mol, XLogP of 8.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine;2-tert-butylimino-5-phenyl-3-propan-2-yl-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 70019862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).