3-aminobenzenecarbothioamide

C7H8N2S — CID 2060897

IUPAC3-aminobenzenecarbothioamide
SMILESNC(=S)c1cccc(N)c1
InChIInChI=1S/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKeyZKWTUTBIHCNCKU-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.90
Rot. Bonds1

About 3-aminobenzenecarbothioamide

3-aminobenzenecarbothioamide (PubChem CID 2060897) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 3-aminobenzenecarbothioamide.

Molecular Properties

Compound Name3-aminobenzenecarbothioamide
PubChem CID2060897
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name3-aminobenzenecarbothioamide
SMILESNC(=S)c1cccc(N)c1
InChIInChI=1S/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)
InChIKeyZKWTUTBIHCNCKU-UHFFFAOYSA-N
XLogP0.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.90
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 3-aminobenzenecarbothioamide?
The IUPAC name of 3-aminobenzenecarbothioamide (CID 2060897) is 3-aminobenzenecarbothioamide.
What is the SMILES notation for 3-aminobenzenecarbothioamide?
The canonical SMILES for 3-aminobenzenecarbothioamide is NC(=S)c1cccc(N)c1.
What is the InChIKey of 3-aminobenzenecarbothioamide?
The InChIKey is ZKWTUTBIHCNCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10).
What are the key properties of 3-aminobenzenecarbothioamide?
3-aminobenzenecarbothioamide has a molecular weight of 152.22 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzenecarbothioamide is sourced from PubChem (CID 2060897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).