N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine

C17H24N2OS2 — CID 18327019

IUPACN-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
SMILESCCCCOc1cccc2sc(SNC3CCCCC3)nc12
InChIInChI=1S/C17H24N2OS2/c1-2-3-12-20-14-10-7-11-15-16(14)18-17(21-15)22-19-13-8-5-4-6-9-13/h7,10-11,13,19H,2-6,8-9,12H2,1H3
InChIKeyWQWFPERDSCKCQE-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.40
Rot. Bonds7

About N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine

N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine (PubChem CID 18327019) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
PubChem CID18327019
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC NameN-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine
SMILESCCCCOc1cccc2sc(SNC3CCCCC3)nc12
InChIInChI=1S/C17H24N2OS2/c1-2-3-12-20-14-10-7-11-15-16(14)18-17(21-15)22-19-13-8-5-4-6-9-13/h7,10-11,13,19H,2-6,8-9,12H2,1H3
InChIKeyWQWFPERDSCKCQE-UHFFFAOYSA-N
XLogP5.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The IUPAC name of N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine (CID 18327019) is N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine.
What is the SMILES notation for N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The canonical SMILES for N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine is CCCCOc1cccc2sc(SNC3CCCCC3)nc12.
What is the InChIKey of N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
The InChIKey is WQWFPERDSCKCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-2-3-12-20-14-10-7-11-15-16(14)18-17(21-15)22-19-13-8-5-4-6-9-13/h7,10-11,13,19H,2-6,8-9,12H2,1H3.
What are the key properties of N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine?
N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine has a molecular weight of 336.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-1,3-benzothiazol-2-yl)sulfanyl]cyclohexanamine is sourced from PubChem (CID 18327019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).