2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C18H31IN4S2 — CID 111829711

IUPAC2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC1(N2CCSCC2)CCCCC1.I
InChIInChI=1S/C18H30N4S2.HI/c1-19-17(20-14-16-6-5-11-24-16)21-15-18(7-3-2-4-8-18)22-9-12-23-13-10-22;/h5-6,11H,2-4,7-10,12-15H2,1H3,(H2,19,20,21);1H
InChIKeyOSFSYLWRWPOWMQ-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.78
Rot. Bonds5

About 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111829711) has the molecular formula C18H31IN4S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111829711
Molecular FormulaC18H31IN4S2
Molecular Weight494.51 g/mol
Exact Mass494.10
IUPAC Name2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccs1)NCC1(N2CCSCC2)CCCCC1.I
InChIInChI=1S/C18H30N4S2.HI/c1-19-17(20-14-16-6-5-11-24-16)21-15-18(7-3-2-4-8-18)22-9-12-23-13-10-22;/h5-6,11H,2-4,7-10,12-15H2,1H3,(H2,19,20,21);1H
InChIKeyOSFSYLWRWPOWMQ-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111184041
1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 134056877
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111497736
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111202407
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111497737
2-methyl-1-(2-pyridin-2-ylethyl)-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111828418
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111988533
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111829711) is 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1cccs1)NCC1(N2CCSCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OSFSYLWRWPOWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S2.HI/c1-19-17(20-14-16-6-5-11-24-16)21-15-18(7-3-2-4-8-18)22-9-12-23-13-10-22;/h5-6,11H,2-4,7-10,12-15H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 494.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111829711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).