1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C13H22N4O2S2 — CID 100673370

IUPAC1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCN(C)/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C13H22N4O2S2/c1-16(2)13(14)15-10-11-6-7-12(20-11)21(18,19)17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H2,14,15)
InChIKeyPDMAKBHFFBENFU-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.30
Rot. Bonds4

About 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 100673370) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID100673370
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESCN(C)/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C13H22N4O2S2/c1-16(2)13(14)15-10-11-6-7-12(20-11)21(18,19)17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H2,14,15)
InChIKeyPDMAKBHFFBENFU-UHFFFAOYSA-N
XLogP1.30
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.30
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

2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111038588
1,1-diethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111064256
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573
4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920625
1-butyl-3-ethyl-1-methyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111158401
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
2-benzyl-1,1-dimethyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038621
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
N-methoxy-N-methyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47097885
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 100673370) is 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is CN(C)/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is PDMAKBHFFBENFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-16(2)13(14)15-10-11-6-7-12(20-11)21(18,19)17-8-4-3-5-9-17/h6-7H,3-5,8-10H2,1-2H3,(H2,14,15).
What are the key properties of 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 330.48 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 100673370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).