4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione

C18H13N3S2 — CID 90670222

IUPAC4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione
SMILESNc1sc(=S)nc2c1cc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C18H13N3S2/c19-16-14-11-15(12-7-3-1-4-8-12)21(13-9-5-2-6-10-13)17(14)20-18(22)23-16/h1-11H,19H2
InChIKeyOTPJZOBZJBGZMI-UHFFFAOYSA-N
MW335.46 g/mol
LogP5.07
Rot. Bonds2

About 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione

4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione (PubChem CID 90670222) has the molecular formula C18H13N3S2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione.

Molecular Properties

Compound Name4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione
PubChem CID90670222
Molecular FormulaC18H13N3S2
Molecular Weight335.46 g/mol
Exact Mass335.06
IUPAC Name4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione
SMILESNc1sc(=S)nc2c1cc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C18H13N3S2/c19-16-14-11-15(12-7-3-1-4-8-12)21(13-9-5-2-6-10-13)17(14)20-18(22)23-16/h1-11H,19H2
InChIKeyOTPJZOBZJBGZMI-UHFFFAOYSA-N
XLogP5.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 682802
CID 682802
CID 838258
CID 838258
CID 806173
CID 806173
CID 2802516
CID 2802516
CID 75709
CID 75709
CID 732118
CID 732118
CID 11165763
CID 11165763
CID 10016584
CID 10016584
CID 57326215
CID 57326215
CID 2134245
CID 2134245
CID 135411828
CID 135411828
CID 725578
CID 725578

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The IUPAC name of 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione (CID 90670222) is 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione.
What is the SMILES notation for 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The canonical SMILES for 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione is Nc1sc(=S)nc2c1cc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
The InChIKey is OTPJZOBZJBGZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S2/c19-16-14-11-15(12-7-3-1-4-8-12)21(13-9-5-2-6-10-13)17(14)20-18(22)23-16/h1-11H,19H2.
What are the key properties of 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione?
4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione has a molecular weight of 335.46 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione is sourced from PubChem (CID 90670222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).