N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C16H28N4S2 — CID 109487689

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1nc(C(C)(C)C)cs1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H28N4S2/c1-15(2,3)12-10-21-13(19-12)9-18-14(17-6)20-7-8-22-16(4,5)11-20/h10H,7-9,11H2,1-6H3,(H,17,18)
InChIKeySBBFOFOCUBCMOH-UHFFFAOYSA-N
MW340.56 g/mol
LogP3.34
Rot. Bonds2

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109487689) has the molecular formula C16H28N4S2 and a molecular weight of 340.56 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109487689
Molecular FormulaC16H28N4S2
Molecular Weight340.56 g/mol
Exact Mass340.18
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1nc(C(C)(C)C)cs1)N1CCSC(C)(C)C1
InChIInChI=1S/C16H28N4S2/c1-15(2,3)12-10-21-13(19-12)9-18-14(17-6)20-7-8-22-16(4,5)11-20/h10H,7-9,11H2,1-6H3,(H,17,18)
InChIKeySBBFOFOCUBCMOH-UHFFFAOYSA-N
XLogP3.34
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109487359
N',2,2-trimethyl-N-[(2-methylpyrazol-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109488997
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N',2,2-trimethyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489924
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488717
1-[(4-tert-butyl-1,3-thiazol-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122001026
2-ethyl-N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide
CID 109485310
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109487689) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCc1nc(C(C)(C)C)cs1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is SBBFOFOCUBCMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4S2/c1-15(2,3)12-10-21-13(19-12)9-18-14(17-6)20-7-8-22-16(4,5)11-20/h10H,7-9,11H2,1-6H3,(H,17,18).
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 340.56 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109487689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).