4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide

C18H29N4O2S+ — CID 8620576

IUPAC4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C18H28N4O2S/c23-17-4-2-16(3-5-17)21-8-10-22(11-9-21)18(25)19-6-1-7-20-12-14-24-15-13-20/h2-5,23H,1,6-15H2,(H,19,25)/p+1
InChIKeyJARCSPPEMYSABE-UHFFFAOYSA-O
MW365.52 g/mol
LogP-0.31
Rot. Bonds5

About 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide

4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide (PubChem CID 8620576) has the molecular formula C18H29N4O2S+ and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
PubChem CID8620576
Molecular FormulaC18H29N4O2S+
Molecular Weight365.52 g/mol
Exact Mass365.20
IUPAC Name4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C18H28N4O2S/c23-17-4-2-16(3-5-17)21-8-10-22(11-9-21)18(25)19-6-1-7-20-12-14-24-15-13-20/h2-5,23H,1,6-15H2,(H,19,25)/p+1
InChIKeyJARCSPPEMYSABE-UHFFFAOYSA-O
XLogP-0.31
TPSA52.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
4-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-1,4-diazepan-4-ium-1-carbothioamide
CID 7004758
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8743184
4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
1-(5-hydroxynaphthalen-1-yl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8617117
3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
CID 2451088
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide (CID 8620576) is 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)NCCC[NH+]3CCOCC3)CC2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
The InChIKey is JARCSPPEMYSABE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H28N4O2S/c23-17-4-2-16(3-5-17)21-8-10-22(11-9-21)18(25)19-6-1-7-20-12-14-24-15-13-20/h2-5,23H,1,6-15H2,(H,19,25)/p+1.
What are the key properties of 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide?
4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide has a molecular weight of 365.52 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8620576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).