4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione

C20H36N4S — CID 176949906

IUPAC4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione
SMILESC=S.CNc1ccc(C(C)(C)C(C)(C)C2CNCCNCCN2)cc1
InChIInChI=1S/C19H34N4.CH2S/c1-18(2,15-6-8-16(20-5)9-7-15)19(3,4)17-14-22-11-10-21-12-13-23-17;1-2/h6-9,17,20-23H,10-14H2,1-5H3;1H2
InChIKeyKOIDSBKWHBDCRX-UHFFFAOYSA-N
MW364.60 g/mol
LogP2.80
Rot. Bonds4

About 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione

4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione (PubChem CID 176949906) has the molecular formula C20H36N4S and a molecular weight of 364.60 g/mol. Its IUPAC name is 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione.

Molecular Properties

Compound Name4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione
PubChem CID176949906
Molecular FormulaC20H36N4S
Molecular Weight364.60 g/mol
Exact Mass364.27
IUPAC Name4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione
SMILESC=S.CNc1ccc(C(C)(C)C(C)(C)C2CNCCNCCN2)cc1
InChIInChI=1S/C19H34N4.CH2S/c1-18(2,15-6-8-16(20-5)9-7-15)19(3,4)17-14-22-11-10-21-12-13-23-17;1-2/h6-9,17,20-23H,10-14H2,1-5H3;1H2
InChIKeyKOIDSBKWHBDCRX-UHFFFAOYSA-N
XLogP2.80
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.60
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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5-tert-butyl-1,4-diazepane
CID 167270425
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CID 115043703
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CID 63103447

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione?
The IUPAC name of 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione (CID 176949906) is 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione.
What is the SMILES notation for 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione?
The canonical SMILES for 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione is C=S.CNc1ccc(C(C)(C)C(C)(C)C2CNCCNCCN2)cc1.
What is the InChIKey of 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione?
The InChIKey is KOIDSBKWHBDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4.CH2S/c1-18(2,15-6-8-16(20-5)9-7-15)19(3,4)17-14-22-11-10-21-12-13-23-17;1-2/h6-9,17,20-23H,10-14H2,1-5H3;1H2.
What are the key properties of 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione?
4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione has a molecular weight of 364.60 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-3-(1,4,7-triazonan-2-yl)butan-2-yl]-N-methylaniline;methanethione is sourced from PubChem (CID 176949906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).