[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol

C13H29N3O2S — CID 170250687

IUPAC[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol
SMILESCC(C)NCCOCCN1CCOC(CNCS)C1
InChIInChI=1S/C13H29N3O2S/c1-12(2)15-3-6-17-7-4-16-5-8-18-13(10-16)9-14-11-19/h12-15,19H,3-11H2,1-2H3
InChIKeyKPQUVIVDMYVOFB-UHFFFAOYSA-N
MW291.46 g/mol
LogP0.18
Rot. Bonds10

About [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol

[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol (PubChem CID 170250687) has the molecular formula C13H29N3O2S and a molecular weight of 291.46 g/mol. Its IUPAC name is [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol.

Molecular Properties

Compound Name[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol
PubChem CID170250687
Molecular FormulaC13H29N3O2S
Molecular Weight291.46 g/mol
Exact Mass291.20
IUPAC Name[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol
SMILESCC(C)NCCOCCN1CCOC(CNCS)C1
InChIInChI=1S/C13H29N3O2S/c1-12(2)15-3-6-17-7-4-16-5-8-18-13(10-16)9-14-11-19/h12-15,19H,3-11H2,1-2H3
InChIKeyKPQUVIVDMYVOFB-UHFFFAOYSA-N
XLogP0.18
TPSA45.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol with MolForge

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Related Compounds

S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate
CID 138727912
2-methyl-N-[[4-[2-(3-methylbutoxy)ethyl]morpholin-2-yl]methyl]propan-1-amine
CID 167107358
N-[2-[2-[(propan-2-ylamino)methyl]morpholin-4-yl]ethyl]propan-2-amine
CID 154962749
N-[[4-(2-propoxyethyl)morpholin-2-yl]methyl]ethanamine
CID 155404677
N-[[4-[2-(4-methylpentoxy)ethyl]morpholin-2-yl]methyl]butan-1-amine
CID 171540678
ethane;2-methyl-N-[[4-[2-(4-methylpentoxy)ethyl]morpholin-2-yl]methyl]propan-1-amine
CID 176933389
N-[[4-(2-butoxyethyl)morpholin-2-yl]methyl]-2-methylpropan-1-amine
CID 163400398
N-ethyl-2-[2-[2-[(methylphosphanylmethylamino)methyl]morpholin-4-yl]ethoxy]ethanamine
CID 155741179
N-[[(2S)-4-[2-(4,4-dimethylpentoxy)ethyl]morpholin-2-yl]methyl]-2-methylpropan-1-amine
CID 138727616
N-[2-(2-ethylmorpholin-4-yl)ethyl]propan-2-amine
CID 60843262
N-[2-[2-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]morpholin-4-yl]ethyl]propan-2-amine
CID 146245769
N-methyl-N-propan-2-yl-3-[(2S)-2-[(propan-2-ylamino)methyl]morpholin-4-yl]propan-1-amine
CID 168856384

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol?
The IUPAC name of [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol (CID 170250687) is [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol.
What is the SMILES notation for [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol?
The canonical SMILES for [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol is CC(C)NCCOCCN1CCOC(CNCS)C1.
What is the InChIKey of [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol?
The InChIKey is KPQUVIVDMYVOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2S/c1-12(2)15-3-6-17-7-4-16-5-8-18-13(10-16)9-14-11-19/h12-15,19H,3-11H2,1-2H3.
What are the key properties of [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol?
[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol has a molecular weight of 291.46 g/mol, XLogP of 0.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methylamino]methanethiol is sourced from PubChem (CID 170250687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).