2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C15H27N5S — CID 119159066

IUPAC2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1CCSCC1
InChIInChI=1S/C15H27N5S/c1-11-14(12(2)20(4)19-11)10-18-15(16-3)17-9-13-5-7-21-8-6-13/h13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyDERRGTRWVYCFCY-UHFFFAOYSA-N
MW309.48 g/mol
LogP1.85
Rot. Bonds4

About 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 119159066) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID119159066
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC Name2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1CCSCC1
InChIInChI=1S/C15H27N5S/c1-11-14(12(2)20(4)19-11)10-18-15(16-3)17-9-13-5-7-21-8-6-13/h13H,5-10H2,1-4H3,(H2,16,17,18)
InChIKeyDERRGTRWVYCFCY-UHFFFAOYSA-N
XLogP1.85
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-methyl-1-(2-thiomorpholin-4-ylethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119154497
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786829
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951980
2-methyl-1-propyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782738
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151607
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952872
2-methyl-1-prop-2-enyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111548629
1-(2-butoxyethyl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953043
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111786688
2-methyl-1-nonyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786657
2-methyl-1-(3-octoxypropyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950901
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109482815

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 119159066) is 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1c(C)nn(C)c1C)NCC1CCSCC1.
What is the InChIKey of 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is DERRGTRWVYCFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-11-14(12(2)20(4)19-11)10-18-15(16-3)17-9-13-5-7-21-8-6-13/h13H,5-10H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 309.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thian-4-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 119159066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).