N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine

C17H23N3S — CID 4219871

IUPACN-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
SMILESCC(C)(C)C1CCC(=NNc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3S/c1-17(2,3)12-8-10-13(11-9-12)19-20-16-18-14-6-4-5-7-15(14)21-16/h4-7,12H,8-11H2,1-3H3,(H,18,20)/b19-13-
InChIKeyHWXITSDEWQAMBU-UYRXBGFRSA-N
MW301.46 g/mol
LogP5.30
Rot. Bonds2

About N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine

N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine (PubChem CID 4219871) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
PubChem CID4219871
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine
SMILESCC(C)(C)C1CCC(=NNc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23N3S/c1-17(2,3)12-8-10-13(11-9-12)19-20-16-18-14-6-4-5-7-15(14)21-16/h4-7,12H,8-11H2,1-3H3,(H,18,20)/b19-13-
InChIKeyHWXITSDEWQAMBU-UYRXBGFRSA-N
XLogP5.30
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine (CID 4219871) is N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine is CC(C)(C)C1CCC(=NNc2nc3ccccc3s2)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine?
The InChIKey is HWXITSDEWQAMBU-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H23N3S/c1-17(2,3)12-8-10-13(11-9-12)19-20-16-18-14-6-4-5-7-15(14)21-16/h4-7,12H,8-11H2,1-3H3,(H,18,20)/b19-13-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine?
N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine has a molecular weight of 301.46 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 4219871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).