N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide

C6H5N5S2 — CID 54237438

IUPACN-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide
SMILESS=C(Nc1ncc[nH]1)c1cnsn1
InChIInChI=1S/C6H5N5S2/c12-5(4-3-9-13-11-4)10-6-7-1-2-8-6/h1-3H,(H2,7,8,10,12)
InChIKeyQNOHAHYWECWCKC-UHFFFAOYSA-N
MW211.28 g/mol
LogP1.05
Rot. Bonds2

About N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide

N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide (PubChem CID 54237438) has the molecular formula C6H5N5S2 and a molecular weight of 211.28 g/mol. Its IUPAC name is N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide
PubChem CID54237438
Molecular FormulaC6H5N5S2
Molecular Weight211.28 g/mol
Exact Mass211.00
IUPAC NameN-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide
SMILESS=C(Nc1ncc[nH]1)c1cnsn1
InChIInChI=1S/C6H5N5S2/c12-5(4-3-9-13-11-4)10-6-7-1-2-8-6/h1-3H,(H2,7,8,10,12)
InChIKeyQNOHAHYWECWCKC-UHFFFAOYSA-N
XLogP1.05
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-4-thiocarboxamide
CID 2776276
[2-(1H-imidazol-2-yl)-1H-imidazol-5-yl]methanamine
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1-[(1H-imidazol-4-yl)methyl]-3-methylthiourea
CID 116509123
4-Amino-5-(imidazol-2-yl)imidazole
CID 126356
N~1~,N~2~-Bis[(1H-imidazol-5-yl)methyl]ethane-1,2-diamine
CID 23422841
1,9-Bis(4-imidazolyl)-2,5,8-triazanonane
CID 23422522
1,11-Bis(4-imidazolyl)-2,6,10-triazaundecane
CID 23422523
1,10-Di-4-imidazolyl-2,9-diaza-5,6-dithiadecane
CID 23422521
N-(1H-imidazol-5-ylmethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305017
1H,3'H-2,4'-Biimidazole
CID 15897137
N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]propane-1,3-diamine
CID 20077412
3-(1H-imidazol-5-ylmethyl)-1H-imidazole-2-thione
CID 21639273

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide?
The IUPAC name of N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide (CID 54237438) is N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide.
What is the SMILES notation for N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide?
The canonical SMILES for N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide is S=C(Nc1ncc[nH]1)c1cnsn1.
What is the InChIKey of N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide?
The InChIKey is QNOHAHYWECWCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5S2/c12-5(4-3-9-13-11-4)10-6-7-1-2-8-6/h1-3H,(H2,7,8,10,12).
What are the key properties of N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide?
N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide has a molecular weight of 211.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-yl)-1,2,5-thiadiazole-3-carbothioamide is sourced from PubChem (CID 54237438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).