4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide

C14H30N4OS — CID 60675369

IUPAC4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C14H30N4OS/c1-4-19-13-5-6-15-14(20)18-11-9-17(10-12-18)8-7-16(2)3/h4-13H2,1-3H3,(H,15,20)
InChIKeySXTFNCUTHHFKGG-UHFFFAOYSA-N
MW302.49 g/mol
LogP0.47
Rot. Bonds8

About 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide

4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide (PubChem CID 60675369) has the molecular formula C14H30N4OS and a molecular weight of 302.49 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
PubChem CID60675369
Molecular FormulaC14H30N4OS
Molecular Weight302.49 g/mol
Exact Mass302.21
IUPAC Name4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C14H30N4OS/c1-4-19-13-5-6-15-14(20)18-11-9-17(10-12-18)8-7-16(2)3/h4-13H2,1-3H3,(H,15,20)
InChIKeySXTFNCUTHHFKGG-UHFFFAOYSA-N
XLogP0.47
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 50.47
H-Bond Donors ≤ 51
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

4-[2-(dimethylamino)ethyl]-N-hexylpiperazine-1-carbothioamide
CID 60675352
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N-(3-ethoxypropyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291457
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
N-(3-ethoxypropyl)-3,3-diethylpyrrolidine-1-carbothioamide
CID 115687461
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-ethoxyethanone
CID 60712478
N-(3-ethoxypropyl)-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbothioamide
CID 46800368
4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-[2-(dimethylamino)ethyl]-N-(2-methylcyclohexyl)piperazine-1-carbothioamide
CID 60675444
N-[3-(dimethylamino)propyl]-N'-(3-ethoxypropyl)oxamide
CID 108505282

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide (CID 60675369) is 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(CCN(C)C)CC1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide?
The InChIKey is SXTFNCUTHHFKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4OS/c1-4-19-13-5-6-15-14(20)18-11-9-17(10-12-18)8-7-16(2)3/h4-13H2,1-3H3,(H,15,20).
What are the key properties of 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide?
4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide has a molecular weight of 302.49 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-N-(3-ethoxypropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 60675369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).