[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate

C14H21N3OS4 — CID 73388876

IUPAC[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H21N3OS4/c1-16(2)13(19)21-8-10(9-22-14(20)17(3)4)12(18)11-6-5-7-15-11/h5-7,10,15H,8-9H2,1-4H3
InChIKeyDHWPYLNSLCNKKN-UHFFFAOYSA-N
MW375.61 g/mol
LogP2.97
Rot. Bonds6

About [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate

[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate (PubChem CID 73388876) has the molecular formula C14H21N3OS4 and a molecular weight of 375.61 g/mol. Its IUPAC name is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate
PubChem CID73388876
Molecular FormulaC14H21N3OS4
Molecular Weight375.61 g/mol
Exact Mass375.06
IUPAC Name[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc[nH]1
InChIInChI=1S/C14H21N3OS4/c1-16(2)13(19)21-8-10(9-22-14(20)17(3)4)12(18)11-6-5-7-15-11/h5-7,10,15H,8-9H2,1-4H3
InChIKeyDHWPYLNSLCNKKN-UHFFFAOYSA-N
XLogP2.97
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate (CID 73388876) is [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1ccc[nH]1.
What is the InChIKey of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate?
The InChIKey is DHWPYLNSLCNKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS4/c1-16(2)13(19)21-8-10(9-22-14(20)17(3)4)12(18)11-6-5-7-15-11/h5-7,10,15H,8-9H2,1-4H3.
What are the key properties of [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate?
[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate has a molecular weight of 375.61 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(1H-pyrrol-2-yl)propyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 73388876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).