(5-chlorothiadiazol-4-yl)methyl carbamimidothioate

C4H5ClN4S2 — CID 31876738

IUPAC(5-chlorothiadiazol-4-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nnsc1Cl
InChIInChI=1S/C4H5ClN4S2/c5-3-2(8-9-11-3)1-10-4(6)7/h1H2,(H3,6,7)
InChIKeyZCXNWGPHUICDJC-UHFFFAOYSA-N
MW208.70 g/mol
LogP1.32
Rot. Bonds2

About (5-chlorothiadiazol-4-yl)methyl carbamimidothioate

(5-chlorothiadiazol-4-yl)methyl carbamimidothioate (PubChem CID 31876738) has the molecular formula C4H5ClN4S2 and a molecular weight of 208.70 g/mol. Its IUPAC name is (5-chlorothiadiazol-4-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(5-chlorothiadiazol-4-yl)methyl carbamimidothioate
PubChem CID31876738
Molecular FormulaC4H5ClN4S2
Molecular Weight208.70 g/mol
Exact Mass207.96
IUPAC Name(5-chlorothiadiazol-4-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1nnsc1Cl
InChIInChI=1S/C4H5ClN4S2/c5-3-2(8-9-11-3)1-10-4(6)7/h1H2,(H3,6,7)
InChIKeyZCXNWGPHUICDJC-UHFFFAOYSA-N
XLogP1.32
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.70
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-chlorothiadiazol-4-yl)methanamine
CID 84649351
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole
CID 103706153
[4-amino-5-(carbamimidoylsulfanylmethyl)-1,2,4-triazol-3-yl]methyl carbamimidothioate
CID 59497835
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]butan-1-amine
CID 66228871
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227721
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
(4,6-diamino-1,3,5-triazin-2-yl)methyl carbamimidothioate
CID 65212276
(3-methyl-2-pyridinyl)methyl carbamimidothioate
CID 112651554
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
5-chloro-4-[(4-methylphenyl)sulfanylmethyl]thiadiazole
CID 43407842
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
CID 65211721

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiadiazol-4-yl)methyl carbamimidothioate?
The IUPAC name of (5-chlorothiadiazol-4-yl)methyl carbamimidothioate (CID 31876738) is (5-chlorothiadiazol-4-yl)methyl carbamimidothioate.
What is the SMILES notation for (5-chlorothiadiazol-4-yl)methyl carbamimidothioate?
The canonical SMILES for (5-chlorothiadiazol-4-yl)methyl carbamimidothioate is [H]/N=C(\N)SCc1nnsc1Cl.
What is the InChIKey of (5-chlorothiadiazol-4-yl)methyl carbamimidothioate?
The InChIKey is ZCXNWGPHUICDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN4S2/c5-3-2(8-9-11-3)1-10-4(6)7/h1H2,(H3,6,7).
What are the key properties of (5-chlorothiadiazol-4-yl)methyl carbamimidothioate?
(5-chlorothiadiazol-4-yl)methyl carbamimidothioate has a molecular weight of 208.70 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiadiazol-4-yl)methyl carbamimidothioate is sourced from PubChem (CID 31876738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).