N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid

C12H23N3S2 — CID 173456741

IUPACN,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid
SMILESCCN(CC)CC.CN(C(=S)S)c1ccc[nH]1
InChIInChI=1S/C6H8N2S2.C6H15N/c1-8(6(9)10)5-3-2-4-7-5;1-4-7(5-2)6-3/h2-4,7H,1H3,(H,9,10);4-6H2,1-3H3
InChIKeyZVGOSBRDLYOUSA-UHFFFAOYSA-N
MW273.47 g/mol
LogP3.01
Rot. Bonds4

About N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid

N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid (PubChem CID 173456741) has the molecular formula C12H23N3S2 and a molecular weight of 273.47 g/mol. Its IUPAC name is N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid
PubChem CID173456741
Molecular FormulaC12H23N3S2
Molecular Weight273.47 g/mol
Exact Mass273.13
IUPAC NameN,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid
SMILESCCN(CC)CC.CN(C(=S)S)c1ccc[nH]1
InChIInChI=1S/C6H8N2S2.C6H15N/c1-8(6(9)10)5-3-2-4-7-5;1-4-7(5-2)6-3/h2-4,7H,1H3,(H,9,10);4-6H2,1-3H3
InChIKeyZVGOSBRDLYOUSA-UHFFFAOYSA-N
XLogP3.01
TPSA22.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid?
The IUPAC name of N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid (CID 173456741) is N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid.
What is the SMILES notation for N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid?
The canonical SMILES for N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid is CCN(CC)CC.CN(C(=S)S)c1ccc[nH]1.
What is the InChIKey of N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid?
The InChIKey is ZVGOSBRDLYOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S2.C6H15N/c1-8(6(9)10)5-3-2-4-7-5;1-4-7(5-2)6-3/h2-4,7H,1H3,(H,9,10);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid?
N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid has a molecular weight of 273.47 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid is sourced from PubChem (CID 173456741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).