N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide

C12H25N3S — CID 63402446

IUPACN-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C12H25N3S/c1-4-5-8-13-12(16)15-9-6-7-11(15)10-14(2)3/h11H,4-10H2,1-3H3,(H,13,16)
InChIKeyLXUXHGTVRHWGQE-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.69
Rot. Bonds5

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

N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide (PubChem CID 63402446) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
PubChem CID63402446
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC NameN-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
SMILESCCCCNC(=S)N1CCCC1CN(C)C
InChIInChI=1S/C12H25N3S/c1-4-5-8-13-12(16)15-9-6-7-11(15)10-14(2)3/h11H,4-10H2,1-3H3,(H,13,16)
InChIKeyLXUXHGTVRHWGQE-UHFFFAOYSA-N
XLogP1.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.69
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'}

Analyze N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
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
(2R)-1-(butylcarbamothioyl)pyrrolidine-2-carboxamide
CID 94171194
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
CID 63402137
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
N-butylazetidine-1-carbothioamide
CID 115576699
N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63401793
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide (CID 63402446) is N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide is CCCCNC(=S)N1CCCC1CN(C)C.
What is the InChIKey of N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The InChIKey is LXUXHGTVRHWGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-4-5-8-13-12(16)15-9-6-7-11(15)10-14(2)3/h11H,4-10H2,1-3H3,(H,13,16).
What are the key properties of N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide has a molecular weight of 243.42 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 63402446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).