N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide

C16H24BrN3S — CID 111414899

IUPACN-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCCSc1ccccc1Br)N1CCCC1
InChIInChI=1S/C16H24BrN3S/c1-18-16(20-11-5-6-12-20)19-10-4-7-13-21-15-9-3-2-8-14(15)17/h2-3,8-9H,4-7,10-13H2,1H3,(H,18,19)
InChIKeyYGNHVEFUBXOOAV-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.99
Rot. Bonds6

About N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide

N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111414899) has the molecular formula C16H24BrN3S and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111414899
Molecular FormulaC16H24BrN3S
Molecular Weight370.36 g/mol
Exact Mass369.09
IUPAC NameN-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCCSc1ccccc1Br)N1CCCC1
InChIInChI=1S/C16H24BrN3S/c1-18-16(20-11-5-6-12-20)19-10-4-7-13-21-15-9-3-2-8-14(15)17/h2-3,8-9H,4-7,10-13H2,1H3,(H,18,19)
InChIKeyYGNHVEFUBXOOAV-UHFFFAOYSA-N
XLogP3.99
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide 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

N'-methyl-N-(5-phenylpentyl)pyrrolidine-1-carboximidamide
CID 110935446
N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
CID 111424494
N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
CID 119322135
1-bromo-2-pentylsulfanylbenzene
CID 91658468
N-(3-indol-1-ylpropyl)-N'-methylpyrrolidine-1-carboximidamide
CID 110933615
4-benzyl-N'-methyl-N-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 110959674
N-[2-(3-bromo-4-fluorophenyl)ethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934328
4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
CID 122031573
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
1-[4-(2-bromophenyl)sulfanylbutyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111612906
5-(2-bromophenyl)sulfanylpentanenitrile
CID 60693255

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111414899) is N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCCCSc1ccccc1Br)N1CCCC1.
What is the InChIKey of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is YGNHVEFUBXOOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3S/c1-18-16(20-11-5-6-12-20)19-10-4-7-13-21-15-9-3-2-8-14(15)17/h2-3,8-9H,4-7,10-13H2,1H3,(H,18,19).
What are the key properties of N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 370.36 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).