methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate

C8H10ClN3OS2 — CID 140668406

IUPACmethyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)NCc1ccc(Cl)s1)SC
InChIInChI=1S/C8H10ClN3OS2/c1-14-7(10)12-8(13)11-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H3,10,11,12,13)
InChIKeyORYKIDQQNQEWEZ-UHFFFAOYSA-N
MW263.78 g/mol
LogP2.50
Rot. Bonds2

About methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate

methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate (PubChem CID 140668406) has the molecular formula C8H10ClN3OS2 and a molecular weight of 263.78 g/mol. Its IUPAC name is methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate
PubChem CID140668406
Molecular FormulaC8H10ClN3OS2
Molecular Weight263.78 g/mol
Exact Mass263.00
IUPAC Namemethyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate
SMILES[H]/N=C(/NC(=O)NCc1ccc(Cl)s1)SC
InChIInChI=1S/C8H10ClN3OS2/c1-14-7(10)12-8(13)11-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H3,10,11,12,13)
InChIKeyORYKIDQQNQEWEZ-UHFFFAOYSA-N
XLogP2.50
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.78
LogP ≤ 52.50
H-Bond Donors ≤ 53
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 methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate?
The IUPAC name of methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate (CID 140668406) is methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate.
What is the SMILES notation for methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate?
The canonical SMILES for methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate is [H]/N=C(/NC(=O)NCc1ccc(Cl)s1)SC.
What is the InChIKey of methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate?
The InChIKey is ORYKIDQQNQEWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3OS2/c1-14-7(10)12-8(13)11-4-5-2-3-6(9)15-5/h2-3H,4H2,1H3,(H3,10,11,12,13).
What are the key properties of methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate?
methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate has a molecular weight of 263.78 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-chlorothiophen-2-yl)methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 140668406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).