[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid

C9H8N4S5 — CID 87512923

IUPAC[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)c1nccs1
InChIInChI=1S/C9H8N4S5/c14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7/h1-5,10H,(H,14,15)(H,16,17)
InChIKeyWYFMCLOTSWATQH-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.13
Rot. Bonds2

About [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid

[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid (PubChem CID 87512923) has the molecular formula C9H8N4S5 and a molecular weight of 332.53 g/mol. Its IUPAC name is [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid
PubChem CID87512923
Molecular FormulaC9H8N4S5
Molecular Weight332.53 g/mol
Exact Mass331.94
IUPAC Name[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)c1nccs1
InChIInChI=1S/C9H8N4S5/c14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7/h1-5,10H,(H,14,15)(H,16,17)
InChIKeyWYFMCLOTSWATQH-UHFFFAOYSA-N
XLogP3.13
TPSA35.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.13
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'}

Analyze [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid 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

dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)
CID 87511708
[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
CID 87512124
dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazol-2-yl)carbamodithioate)
CID 87512922
3-(1,3-thiazol-2-yl)-1H-pyrrol-2-amine
CID 90112516
[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide
CID 90945481
5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol
CID 90956579
2-[1-(1H-pyrrol-2-yl)tetrazol-5-yl]-1,3-thiazole
CID 141114943
4-(1,3-thiazol-2-yl)-1H-pyrrol-2-amine
CID 141340071
1H-pyrrol-2-yl(1,3-thiazol-2-yl)diazene
CID 5065710
N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 79047834
[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
CID 87511122
[dithiocarboxy(1H-pyrrol-2-yl)amino]-thiomorpholin-4-ylcarbamodithioic acid
CID 87511186

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid?
The IUPAC name of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid (CID 87512923) is [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid?
The canonical SMILES for [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid is S=C(S)N(c1ccc[nH]1)N(C(=S)S)c1nccs1.
What is the InChIKey of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid?
The InChIKey is WYFMCLOTSWATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S5/c14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7/h1-5,10H,(H,14,15)(H,16,17).
What are the key properties of [dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid?
[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid has a molecular weight of 332.53 g/mol, XLogP of 3.13, 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]-(1,3-thiazol-2-yl)carbamodithioic acid is sourced from PubChem (CID 87512923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).