4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide

C19H36IN5OS — CID 119160236

IUPAC4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(N2CCSCC2)CCCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H35N5OS.HI/c1-17(25)22-8-10-23(11-9-22)18(20-2)21-16-19(6-4-3-5-7-19)24-12-14-26-15-13-24;/h3-16H2,1-2H3,(H,20,21);1H
InChIKeyDMLMVGSEEASJQR-UHFFFAOYSA-N
MW509.50 g/mol
LogP2.10
Rot. Bonds3

About 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119160236) has the molecular formula C19H36IN5OS and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119160236
Molecular FormulaC19H36IN5OS
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC Name4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(N2CCSCC2)CCCCC1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C19H35N5OS.HI/c1-17(25)22-8-10-23(11-9-22)18(20-2)21-16-19(6-4-3-5-7-19)24-12-14-26-15-13-24;/h3-16H2,1-2H3,(H,20,21);1H
InChIKeyDMLMVGSEEASJQR-UHFFFAOYSA-N
XLogP2.10
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

4-acetyl-N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119139362
N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144940
(2S)-2-amino-4-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]pentanamide
CID 119887110
2-(methylamino)-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]acetamide
CID 120704509
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
N-tert-butyl-2-[[N'-methyl-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]acetamide
CID 111383279
1-cyclobutyl-1-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]urea
CID 71985715
(1R)-2,2-dichloro-1-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]cyclopropane-1-carboxamide
CID 99807217
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111832216
4-acetyl-N-[[3-(dimethylamino)thiolan-3-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119156780
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
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 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119160236) is 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(N2CCSCC2)CCCCC1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is DMLMVGSEEASJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5OS.HI/c1-17(25)22-8-10-23(11-9-22)18(20-2)21-16-19(6-4-3-5-7-19)24-12-14-26-15-13-24;/h3-16H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.50 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-methyl-N-[(1-thiomorpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119160236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).