4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide

C14H30N4OS+2 — CID 7004758

IUPAC4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
SMILESC[NH+]1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C14H28N4OS/c1-16-5-3-7-18(9-8-16)14(20)15-4-2-6-17-10-12-19-13-11-17/h2-13H2,1H3,(H,15,20)/p+2
InChIKeyHTVBQTJJTCKZMC-UHFFFAOYSA-P
MW302.49 g/mol
LogP-2.61
Rot. Bonds4

About 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide

4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide (PubChem CID 7004758) has the molecular formula C14H30N4OS+2 and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
PubChem CID7004758
Molecular FormulaC14H30N4OS+2
Molecular Weight302.49 g/mol
Exact Mass302.21
IUPAC Name4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
SMILESC[NH+]1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1
InChIInChI=1S/C14H28N4OS/c1-16-5-3-7-18(9-8-16)14(20)15-4-2-6-17-10-12-19-13-11-17/h2-13H2,1H3,(H,15,20)/p+2
InChIKeyHTVBQTJJTCKZMC-UHFFFAOYSA-P
XLogP-2.61
TPSA33.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 5-2.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8620576
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
N-butylazetidine-1-carbothioamide
CID 115576699
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
CID 9231849
N-pentylpyrrolidine-1-carbothioamide
CID 127515670

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide?
The IUPAC name of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide (CID 7004758) is 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide?
The canonical SMILES for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide is C[NH+]1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1.
What is the InChIKey of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide?
The InChIKey is HTVBQTJJTCKZMC-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H28N4OS/c1-16-5-3-7-18(9-8-16)14(20)15-4-2-6-17-10-12-19-13-11-17/h2-13H2,1H3,(H,15,20)/p+2.
What are the key properties of 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide?
4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide has a molecular weight of 302.49 g/mol, XLogP of -2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide is sourced from PubChem (CID 7004758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).