2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide

C14H29N3S — CID 55186357

IUPAC2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
SMILESCCCCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C14H29N3S/c1-4-5-6-7-10-15-14(18)17-11-8-9-13(17)12-16(2)3/h13H,4-12H2,1-3H3,(H,15,18)
InChIKeySRXDMZTWUDNBPA-UHFFFAOYSA-N
MW271.47 g/mol
LogP2.47
Rot. Bonds7

About 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide

2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide (PubChem CID 55186357) has the molecular formula C14H29N3S and a molecular weight of 271.47 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
PubChem CID55186357
Molecular FormulaC14H29N3S
Molecular Weight271.47 g/mol
Exact Mass271.21
IUPAC Name2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
SMILESCCCCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C14H29N3S/c1-4-5-6-7-10-15-14(18)17-11-8-9-13(17)12-16(2)3/h13H,4-12H2,1-3H3,(H,15,18)
InChIKeySRXDMZTWUDNBPA-UHFFFAOYSA-N
XLogP2.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63402446
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
N-[3-(dimethylamino)propyl]-2-ethylazepane-1-carbothioamide
CID 112692488
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
N-pentylpyrrolidine-1-carbothioamide
CID 127515670
(2R)-1-(butylcarbamothioyl)pyrrolidine-2-carboxamide
CID 94171194
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
CID 63402137
(2S,6S)-N-decyl-2,6-dimethylpiperidine-1-carbothioamide
CID 98157750
2,6-dimethyl-N-octylpiperidine-1-carbothioamide
CID 3437179
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63401793
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide (CID 55186357) is 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide is CCCCCCNC(=S)N1CCCC1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide?
The InChIKey is SRXDMZTWUDNBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3S/c1-4-5-6-7-10-15-14(18)17-11-8-9-13(17)12-16(2)3/h13H,4-12H2,1-3H3,(H,15,18).
What are the key properties of 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide?
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide has a molecular weight of 271.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 55186357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).