N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide

C14H29N5S — CID 111091688

IUPACN'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCN1CCCN(CCC/N=C(\N)N2CCSCC2)CC1
InChIInChI=1S/C14H29N5S/c1-17-5-3-7-18(9-8-17)6-2-4-16-14(15)19-10-12-20-13-11-19/h2-13H2,1H3,(H2,15,16)
InChIKeyKKQRXTKEBVZDAG-UHFFFAOYSA-N
MW299.49 g/mol
LogP0.38
Rot. Bonds4

About N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide

N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide (PubChem CID 111091688) has the molecular formula C14H29N5S and a molecular weight of 299.49 g/mol. Its IUPAC name is N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
PubChem CID111091688
Molecular FormulaC14H29N5S
Molecular Weight299.49 g/mol
Exact Mass299.21
IUPAC NameN'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
SMILESCN1CCCN(CCC/N=C(\N)N2CCSCC2)CC1
InChIInChI=1S/C14H29N5S/c1-17-5-3-7-18(9-8-17)6-2-4-16-14(15)19-10-12-20-13-11-19/h2-13H2,1H3,(H2,15,16)
InChIKeyKKQRXTKEBVZDAG-UHFFFAOYSA-N
XLogP0.38
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.49
LogP ≤ 50.38
H-Bond Donors ≤ 51
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

N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111091687
N'-(5-piperidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111809661
N'-[3-(4-methylpiperidin-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 111034887
N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
CID 86779268
N'-(3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111034812
N'-[6-[[amino(thiomorpholin-4-yl)methylidene]amino]hexyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110062202
N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111071081
N'-(2-morpholin-4-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 111024484
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide
CID 111087620
N'-[4-(4-methylpiperazin-1-yl)butyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111060215
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111071067
N'-[3-(2-oxoazepan-1-yl)propyl]thiomorpholine-4-carboximidamide
CID 111030658

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide (CID 111091688) is N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide is CN1CCCN(CCC/N=C(\N)N2CCSCC2)CC1.
What is the InChIKey of N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is KKQRXTKEBVZDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5S/c1-17-5-3-7-18(9-8-17)6-2-4-16-14(15)19-10-12-20-13-11-19/h2-13H2,1H3,(H2,15,16).
What are the key properties of N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide?
N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 299.49 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methyl-1,4-diazepan-1-yl)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111091688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).