2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol

C16H25N3OS — CID 70020544

IUPAC2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol
SMILESCCCC/N=C1\SCNC(O)N1c1cccc(C(C)C)c1
InChIInChI=1S/C16H25N3OS/c1-4-5-9-17-16-19(15(20)18-11-21-16)14-8-6-7-13(10-14)12(2)3/h6-8,10,12,15,18,20H,4-5,9,11H2,1-3H3/b17-16-
InChIKeyJBFLOCFZCAUBAD-MSUUIHNZSA-N
MW307.46 g/mol
LogP3.34
Rot. Bonds5

About 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol

2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol (PubChem CID 70020544) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol.

Molecular Properties

Compound Name2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol
PubChem CID70020544
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol
SMILESCCCC/N=C1\SCNC(O)N1c1cccc(C(C)C)c1
InChIInChI=1S/C16H25N3OS/c1-4-5-9-17-16-19(15(20)18-11-21-16)14-8-6-7-13(10-14)12(2)3/h6-8,10,12,15,18,20H,4-5,9,11H2,1-3H3/b17-16-
InChIKeyJBFLOCFZCAUBAD-MSUUIHNZSA-N
XLogP3.34
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol?
The IUPAC name of 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol (CID 70020544) is 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol.
What is the SMILES notation for 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol?
The canonical SMILES for 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol is CCCC/N=C1\SCNC(O)N1c1cccc(C(C)C)c1.
What is the InChIKey of 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol?
The InChIKey is JBFLOCFZCAUBAD-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-5-9-17-16-19(15(20)18-11-21-16)14-8-6-7-13(10-14)12(2)3/h6-8,10,12,15,18,20H,4-5,9,11H2,1-3H3/b17-16-.
What are the key properties of 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol?
2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol has a molecular weight of 307.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylimino-3-(3-propan-2-ylphenyl)-1,3,5-thiadiazinan-4-ol is sourced from PubChem (CID 70020544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).