(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate

C11H14ClN3OS — CID 91609458

IUPAC(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate
SMILESC/N=C(\NC(C)=O)SCc1cc(N)ccc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-7(16)15-11(14-2)17-6-8-5-9(13)3-4-10(8)12/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyUYIMCJYEEIEGID-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.28
Rot. Bonds2

About (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate

(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate (PubChem CID 91609458) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate
PubChem CID91609458
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate
SMILESC/N=C(\NC(C)=O)SCc1cc(N)ccc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-7(16)15-11(14-2)17-6-8-5-9(13)3-4-10(8)12/h3-5H,6,13H2,1-2H3,(H,14,15,16)
InChIKeyUYIMCJYEEIEGID-UHFFFAOYSA-N
XLogP2.28
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate?
The IUPAC name of (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate (CID 91609458) is (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate.
What is the SMILES notation for (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate?
The canonical SMILES for (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate is C/N=C(\NC(C)=O)SCc1cc(N)ccc1Cl.
What is the InChIKey of (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate?
The InChIKey is UYIMCJYEEIEGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-7(16)15-11(14-2)17-6-8-5-9(13)3-4-10(8)12/h3-5H,6,13H2,1-2H3,(H,14,15,16).
What are the key properties of (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate?
(5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate has a molecular weight of 271.77 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-chlorophenyl)methyl N-acetyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 91609458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).