4-(dimethylamino)benzenecarbothioamide

C9H12N2S — CID 816768

IUPAC4-(dimethylamino)benzenecarbothioamide
SMILESCN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)
InChIKeyVBQDGXAMTXINAS-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.39
Rot. Bonds2

About 4-(dimethylamino)benzenecarbothioamide

4-(dimethylamino)benzenecarbothioamide (PubChem CID 816768) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-(dimethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(dimethylamino)benzenecarbothioamide
PubChem CID816768
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-(dimethylamino)benzenecarbothioamide
SMILESCN(C)c1ccc(C(N)=S)cc1
InChIInChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12)
InChIKeyVBQDGXAMTXINAS-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)benzenecarbothioamide?
The IUPAC name of 4-(dimethylamino)benzenecarbothioamide (CID 816768) is 4-(dimethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(dimethylamino)benzenecarbothioamide?
The canonical SMILES for 4-(dimethylamino)benzenecarbothioamide is CN(C)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(dimethylamino)benzenecarbothioamide?
The InChIKey is VBQDGXAMTXINAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-11(2)8-5-3-7(4-6-8)9(10)12/h3-6H,1-2H3,(H2,10,12).
What are the key properties of 4-(dimethylamino)benzenecarbothioamide?
4-(dimethylamino)benzenecarbothioamide has a molecular weight of 180.28 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)benzenecarbothioamide is sourced from PubChem (CID 816768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).