1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

C16H32N4S — CID 111152258

IUPAC1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESCCCCN/C(=N\C)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C16H32N4S/c1-3-4-9-18-15(17-2)19-14-16(7-5-6-8-16)20-10-12-21-13-11-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyQUOVAYCACQINTM-UHFFFAOYSA-N
MW312.53 g/mol
LogP2.31
Rot. Bonds6

About 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine

1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (PubChem CID 111152258) has the molecular formula C16H32N4S and a molecular weight of 312.53 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
PubChem CID111152258
Molecular FormulaC16H32N4S
Molecular Weight312.53 g/mol
Exact Mass312.23
IUPAC Name1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
SMILESCCCCN/C(=N\C)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C16H32N4S/c1-3-4-9-18-15(17-2)19-14-16(7-5-6-8-16)20-10-12-21-13-11-20/h3-14H2,1-2H3,(H2,17,18,19)
InChIKeyQUOVAYCACQINTM-UHFFFAOYSA-N
XLogP2.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111906507
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111832216
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111644064
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111280239
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
N-tert-butyl-2-[[N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]acetamide
CID 111383279
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111828418
1-hexyl-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111160949
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine (CID 111152258) is 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is CCCCN/C(=N\C)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
The InChIKey is QUOVAYCACQINTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S/c1-3-4-9-18-15(17-2)19-14-16(7-5-6-8-16)20-10-12-21-13-11-20/h3-14H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine?
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine has a molecular weight of 312.53 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111152258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).