1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine

C19H31FN4OS — CID 111837832

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCC(C)N1CCOCC1C
InChIInChI=1S/C19H31FN4OS/c1-15(24-10-11-25-14-16(24)2)13-23-19(21-3)22-9-4-12-26-18-7-5-17(20)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyDTBDOJHKOKMZNC-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.58
Rot. Bonds8

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine (PubChem CID 111837832) has the molecular formula C19H31FN4OS and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
PubChem CID111837832
Molecular FormulaC19H31FN4OS
Molecular Weight382.55 g/mol
Exact Mass382.22
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCSc1ccc(F)cc1)NCC(C)N1CCOCC1C
InChIInChI=1S/C19H31FN4OS/c1-15(24-10-11-25-14-16(24)2)13-23-19(21-3)22-9-4-12-26-18-7-5-17(20)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyDTBDOJHKOKMZNC-UHFFFAOYSA-N
XLogP2.58
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-methylmorpholin-4-yl)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111838575
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111834776
1-(3-ethoxypropyl)-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111836401
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839631
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839210
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine
CID 111836239
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111835834
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111837181
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
4-(2,5-difluorophenyl)-N'-methyl-N-[2-(3-methylmorpholin-4-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 109450574
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316397

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine (CID 111837832) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine is C/N=C(\NCCCSc1ccc(F)cc1)NCC(C)N1CCOCC1C.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
The InChIKey is DTBDOJHKOKMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4OS/c1-15(24-10-11-25-14-16(24)2)13-23-19(21-3)22-9-4-12-26-18-7-5-17(20)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine has a molecular weight of 382.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine is sourced from PubChem (CID 111837832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).