1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

C20H36N6S — CID 111280239

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H36N6S/c1-17-15-18(2)26(24-17)10-6-9-22-19(21-3)23-16-20(7-4-5-8-20)25-11-13-27-14-12-25/h15H,4-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyBPHBAOWGICSZJH-UHFFFAOYSA-N
MW392.62 g/mol
LogP2.42
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (PubChem CID 111280239) has the molecular formula C20H36N6S and a molecular weight of 392.62 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
PubChem CID111280239
Molecular FormulaC20H36N6S
Molecular Weight392.62 g/mol
Exact Mass392.27
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESC/N=C(\NCCCn1nc(C)cc1C)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C20H36N6S/c1-17-15-18(2)26(24-17)10-6-9-22-19(21-3)23-16-20(7-4-5-8-20)25-11-13-27-14-12-25/h15H,4-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyBPHBAOWGICSZJH-UHFFFAOYSA-N
XLogP2.42
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.62
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111830009
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111280238
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111279931
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975431
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111026987
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111278679

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (CID 111280239) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is C/N=C(\NCCCn1nc(C)cc1C)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The InChIKey is BPHBAOWGICSZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6S/c1-17-15-18(2)26(24-17)10-6-9-22-19(21-3)23-16-20(7-4-5-8-20)25-11-13-27-14-12-25/h15H,4-14,16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine has a molecular weight of 392.62 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111280239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).