[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid

C10H14N4S5 — CID 87511186

IUPAC[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1
InChIInChI=1S/C10H14N4S5/c15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12/h1-3,11H,4-7H2,(H,15,16)(H,17,18)
InChIKeyGUGJGRJBYACFTG-UHFFFAOYSA-N
MW350.59 g/mol
LogP2.43
Rot. Bonds2

About [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid

[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid (PubChem CID 87511186) has the molecular formula C10H14N4S5 and a molecular weight of 350.59 g/mol. Its IUPAC name is [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid
PubChem CID87511186
Molecular FormulaC10H14N4S5
Molecular Weight350.59 g/mol
Exact Mass349.98
IUPAC Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1
InChIInChI=1S/C10H14N4S5/c15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12/h1-3,11H,4-7H2,(H,15,16)(H,17,18)
InChIKeyGUGJGRJBYACFTG-UHFFFAOYSA-N
XLogP2.43
TPSA25.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-pyrrol-2-yl)-5,6-dihydro-1H-pyridazine
CID 67041109
2-(1H-pyrrol-2-yl)-1H-pyridazine
CID 68572199
dioxomolybdenum(2+);bis(N-[dithiocarboxy(thiomorpholin-4-yl)amino]-N-(1H-pyrrol-2-yl)carbamodithioate)
CID 87511185
[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
CID 87512124
N-(dithian-3-yl)-1H-pyrrol-2-amine
CID 88823101
N-methyl-N-(2-methylsulfanylethyl)-1H-pyrrol-2-amine
CID 90903169
1-[2-(1H-pyrrol-2-yl)-3H-pyrazol-1-yl]-2H-pyrazine
CID 141113697
3-(1H-pyrrol-2-yl)-2-(3H-1,2-thiazol-2-yl)oxadiazole
CID 141120127
3-chlorobut-2-enyl N-(1H-pyrrol-2-yl)carbamodithioate
CID 149643631
N,N-diethylethanamine;methyl(1H-pyrrol-2-yl)carbamodithioic acid
CID 173456741
azane;1H-pyrrol-2-ylcarbamodithioic acid
CID 174105679
N'-piperidin-1-yl-N'-(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 174943888

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid?
The IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid (CID 87511186) is [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid?
The canonical SMILES for [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid is S=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCSCC1.
What is the InChIKey of [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid?
The InChIKey is GUGJGRJBYACFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S5/c15-9(16)13(8-2-1-3-11-8)14(10(17)18)12-4-6-19-7-5-12/h1-3,11H,4-7H2,(H,15,16)(H,17,18).
What are the key properties of [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid?
[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid has a molecular weight of 350.59 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid is sourced from PubChem (CID 87511186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).