2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

C16H29N5S2 — CID 111830421

IUPAC2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NCCCSc1nccs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H29N5S2/c1-13(2)21-9-5-14(6-10-21)20-15(17-3)18-7-4-11-22-16-19-8-12-23-16/h8,12-14H,4-7,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyBLNVGFXYMLZEIG-UHFFFAOYSA-N
MW355.58 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine

2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (PubChem CID 111830421) has the molecular formula C16H29N5S2 and a molecular weight of 355.58 g/mol. Its IUPAC name is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
PubChem CID111830421
Molecular FormulaC16H29N5S2
Molecular Weight355.58 g/mol
Exact Mass355.19
IUPAC Name2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
SMILESC/N=C(\NCCCSc1nccs1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C16H29N5S2/c1-13(2)21-9-5-14(6-10-21)20-15(17-3)18-7-4-11-22-16-19-8-12-23-16/h8,12-14H,4-7,9-11H2,1-3H3,(H2,17,18,20)
InChIKeyBLNVGFXYMLZEIG-UHFFFAOYSA-N
XLogP2.66
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.58
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111827226
ethyl 4-[[N'-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111830691
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 109457937
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319312
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262
1-(2-methoxyethyl)-2-methyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine;hydroiodide
CID 111825989
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-(3-ethoxypropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317829
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111515364
2-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 119132259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The IUPAC name of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine (CID 111830421) is 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is C/N=C(\NCCCSc1nccs1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
The InChIKey is BLNVGFXYMLZEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5S2/c1-13(2)21-9-5-14(6-10-21)20-15(17-3)18-7-4-11-22-16-19-8-12-23-16/h8,12-14H,4-7,9-11H2,1-3H3,(H2,17,18,20).
What are the key properties of 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine?
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine has a molecular weight of 355.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine is sourced from PubChem (CID 111830421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).