[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate

C11H10ClN3S2 — CID 65211721

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3S2/c12-9-4-2-1-3-8(9)10-15-7(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyDSKIROQUKMKWRP-UHFFFAOYSA-N
MW283.81 g/mol
LogP3.59
Rot. Bonds3

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate (PubChem CID 65211721) has the molecular formula C11H10ClN3S2 and a molecular weight of 283.81 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
PubChem CID65211721
Molecular FormulaC11H10ClN3S2
Molecular Weight283.81 g/mol
Exact Mass283.00
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3S2/c12-9-4-2-1-3-8(9)10-15-7(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14)
InChIKeyDSKIROQUKMKWRP-UHFFFAOYSA-N
XLogP3.59
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.81
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate (CID 65211721) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
The InChIKey is DSKIROQUKMKWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3S2/c12-9-4-2-1-3-8(9)10-15-7(5-16-10)6-17-11(13)14/h1-5H,6H2,(H3,13,14).
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate has a molecular weight of 283.81 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 65211721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).