N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide

C14H19Cl2N3S — CID 63401793

IUPACN-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
SMILESCN(C)CC1CCCN1C(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H19Cl2N3S/c1-18(2)9-10-5-4-8-19(10)14(20)17-13-11(15)6-3-7-12(13)16/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,17,20)
InChIKeyKLCCZUPFZTZLRN-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.72
Rot. Bonds3

About N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide

N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide (PubChem CID 63401793) has the molecular formula C14H19Cl2N3S and a molecular weight of 332.30 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
PubChem CID63401793
Molecular FormulaC14H19Cl2N3S
Molecular Weight332.30 g/mol
Exact Mass331.07
IUPAC NameN-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
SMILESCN(C)CC1CCCN1C(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H19Cl2N3S/c1-18(2)9-10-5-4-8-19(10)14(20)17-13-11(15)6-3-7-12(13)16/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,17,20)
InChIKeyKLCCZUPFZTZLRN-UHFFFAOYSA-N
XLogP3.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide (CID 63401793) is N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide is CN(C)CC1CCCN1C(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
The InChIKey is KLCCZUPFZTZLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3S/c1-18(2)9-10-5-4-8-19(10)14(20)17-13-11(15)6-3-7-12(13)16/h3,6-7,10H,4-5,8-9H2,1-2H3,(H,17,20).
What are the key properties of N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide?
N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide has a molecular weight of 332.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 63401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).