2-amino-3,5-dichloro-N-methylbenzenecarbothioamide

C8H8Cl2N2S — CID 141324772

IUPAC2-amino-3,5-dichloro-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C8H8Cl2N2S/c1-12-8(13)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3,(H,12,13)
InChIKeyFPWBINMBMWQRDX-UHFFFAOYSA-N
MW235.14 g/mol
LogP2.47
Rot. Bonds1

About 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide

2-amino-3,5-dichloro-N-methylbenzenecarbothioamide (PubChem CID 141324772) has the molecular formula C8H8Cl2N2S and a molecular weight of 235.14 g/mol. Its IUPAC name is 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-amino-3,5-dichloro-N-methylbenzenecarbothioamide
PubChem CID141324772
Molecular FormulaC8H8Cl2N2S
Molecular Weight235.14 g/mol
Exact Mass233.98
IUPAC Name2-amino-3,5-dichloro-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C8H8Cl2N2S/c1-12-8(13)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3,(H,12,13)
InChIKeyFPWBINMBMWQRDX-UHFFFAOYSA-N
XLogP2.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide?
The IUPAC name of 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide (CID 141324772) is 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide.
What is the SMILES notation for 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide?
The canonical SMILES for 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide is CNC(=S)c1cc(Cl)cc(Cl)c1N.
What is the InChIKey of 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide?
The InChIKey is FPWBINMBMWQRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2S/c1-12-8(13)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide?
2-amino-3,5-dichloro-N-methylbenzenecarbothioamide has a molecular weight of 235.14 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dichloro-N-methylbenzenecarbothioamide is sourced from PubChem (CID 141324772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).