N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide

C14H29N3S — CID 112692488

IUPACN-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide
SMILESCCC1CCCCCN1C(=S)NCCCN(C)C
InChIInChI=1S/C14H29N3S/c1-4-13-9-6-5-7-12-17(13)14(18)15-10-8-11-16(2)3/h13H,4-12H2,1-3H3,(H,15,18)
InChIKeyPQWGSETUENOFIS-UHFFFAOYSA-N
MW271.47 g/mol
LogP2.47
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide

N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide (PubChem CID 112692488) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide
PubChem CID112692488
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC NameN-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide
SMILESCCC1CCCCCN1C(=S)NCCCN(C)C
InChIInChI=1S/C14H29N3S/c1-4-13-9-6-5-7-12-17(13)14(18)15-10-8-11-16(2)3/h13H,4-12H2,1-3H3,(H,15,18)
InChIKeyPQWGSETUENOFIS-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-(dimethylamino)propyl]-1-(2-ethylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108973786
N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63402446
2-ethyl-N-methylazepane-1-carbothioamide
CID 115642318
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
(2S)-2-ethyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 51529124
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
N-cyclohexyl-2-ethylazepane-1-carbothioamide
CID 113441869
(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
CID 8560568
2-ethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 19654742
N-cyclohexyl-2-ethylpyrrolidine-1-carbothioamide
CID 115608532
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
N-ethyl-2-propylpiperidine-1-carbothioamide
CID 104587652

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide (CID 112692488) is N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide is CCC1CCCCCN1C(=S)NCCCN(C)C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide?
The InChIKey is PQWGSETUENOFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S/c1-4-13-9-6-5-7-12-17(13)14(18)15-10-8-11-16(2)3/h13H,4-12H2,1-3H3,(H,15,18).
What are the key properties of N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide?
N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide has a molecular weight of 271.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide is sourced from PubChem (CID 112692488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).