4,5-dichloro-1H-imidazole;methanethioamide

C4H5Cl2N3S — CID 157313681

IUPAC4,5-dichloro-1H-imidazole;methanethioamide
SMILESClc1nc[nH]c1Cl.NC=S
InChIInChI=1S/C3H2Cl2N2.CH3NS/c4-2-3(5)7-1-6-2;2-1-3/h1H,(H,6,7);1H,(H2,2,3)
InChIKeyBDILGQKSKJMOTM-UHFFFAOYSA-N
MW198.08 g/mol
LogP1.62
Rot. Bonds

About 4,5-dichloro-1H-imidazole;methanethioamide

4,5-dichloro-1H-imidazole;methanethioamide (PubChem CID 157313681) has the molecular formula C4H5Cl2N3S and a molecular weight of 198.08 g/mol. Its IUPAC name is 4,5-dichloro-1H-imidazole;methanethioamide.

Molecular Properties

Compound Name4,5-dichloro-1H-imidazole;methanethioamide
PubChem CID157313681
Molecular FormulaC4H5Cl2N3S
Molecular Weight198.08 g/mol
Exact Mass196.96
IUPAC Name4,5-dichloro-1H-imidazole;methanethioamide
SMILESClc1nc[nH]c1Cl.NC=S
InChIInChI=1S/C3H2Cl2N2.CH3NS/c4-2-3(5)7-1-6-2;2-1-3/h1H,(H,6,7);1H,(H2,2,3)
InChIKeyBDILGQKSKJMOTM-UHFFFAOYSA-N
XLogP1.62
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.08
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-1H-pyrazine-2-thione
CID 144798433
1-(4-chloro-1H-imidazol-5-yl)-N-methylmethanamine
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(NE)-N-[(5-chloro-1H-imidazol-4-yl)methylidene]hydroxylamine
CID 137006997
N'-amino-5-chloro-1H-imidazole-4-carboximidamide
CID 136951489
4,5-dichloro-1H-imidazole;1-ethyl-3-methyl-2H-quinoline;hydrochloride
CID 173485890
5-(5-chloro-1H-imidazol-4-yl)pyridin-2-amine
CID 141371885
5,6-dichloro-1H-imidazo[4,5-b]pyrazine
CID 6185514
6-chloro-7H-purine
CID 53349102
6-chloro-7H-purine
CID 5359277
5-(5-chloro-1H-imidazol-4-yl)-4-methylpyridin-2-amine
CID 141371895
2,6-dichloro-7H-purine
CID 10750289
4-chloro-1H-imidazo[4,5-c]pyridine;hydrochloride
CID 122362446

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1H-imidazole;methanethioamide?
The IUPAC name of 4,5-dichloro-1H-imidazole;methanethioamide (CID 157313681) is 4,5-dichloro-1H-imidazole;methanethioamide.
What is the SMILES notation for 4,5-dichloro-1H-imidazole;methanethioamide?
The canonical SMILES for 4,5-dichloro-1H-imidazole;methanethioamide is Clc1nc[nH]c1Cl.NC=S.
What is the InChIKey of 4,5-dichloro-1H-imidazole;methanethioamide?
The InChIKey is BDILGQKSKJMOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2Cl2N2.CH3NS/c4-2-3(5)7-1-6-2;2-1-3/h1H,(H,6,7);1H,(H2,2,3).
What are the key properties of 4,5-dichloro-1H-imidazole;methanethioamide?
4,5-dichloro-1H-imidazole;methanethioamide has a molecular weight of 198.08 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1H-imidazole;methanethioamide is sourced from PubChem (CID 157313681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).