2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine

C11H18N4S — CID 58695851

IUPAC2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine
SMILESCC[C@@]1(C)CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C11H18N4S/c1-3-11(2)6-4-5-7-8(11)14-10(16-7)15-9(12)13/h3-6H2,1-2H3,(H4,12,13,14,15)/t11-/m0/s1
InChIKeyQSOMFWDDWOFLBS-NSHDSACASA-N
MW238.36 g/mol
LogP2.05
Rot. Bonds2

About 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine

2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine (PubChem CID 58695851) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine
PubChem CID58695851
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine
SMILESCC[C@@]1(C)CCCc2sc(N=C(N)N)nc21
InChIInChI=1S/C11H18N4S/c1-3-11(2)6-4-5-7-8(11)14-10(16-7)15-9(12)13/h3-6H2,1-2H3,(H4,12,13,14,15)/t11-/m0/s1
InChIKeyQSOMFWDDWOFLBS-NSHDSACASA-N
XLogP2.05
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine (CID 58695851) is 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine is CC[C@@]1(C)CCCc2sc(N=C(N)N)nc21.
What is the InChIKey of 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is QSOMFWDDWOFLBS-NSHDSACASA-N. The full InChI is InChI=1S/C11H18N4S/c1-3-11(2)6-4-5-7-8(11)14-10(16-7)15-9(12)13/h3-6H2,1-2H3,(H4,12,13,14,15)/t11-/m0/s1.
What are the key properties of 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine?
2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 238.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-ethyl-4-methyl-6,7-dihydro-5H-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 58695851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).