4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide

C14H20N2S — CID 79363324

IUPAC4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide
SMILESCC1(C)C(Nc2ccc(C(N)=S)cc2)C1(C)C
InChIInChI=1S/C14H20N2S/c1-13(2)12(14(13,3)4)16-10-7-5-9(6-8-10)11(15)17/h5-8,12,16H,1-4H3,(H2,15,17)
InChIKeyUPLQNKJYDOPVOJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.17
Rot. Bonds3

About 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide

4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide (PubChem CID 79363324) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide
PubChem CID79363324
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide
SMILESCC1(C)C(Nc2ccc(C(N)=S)cc2)C1(C)C
InChIInChI=1S/C14H20N2S/c1-13(2)12(14(13,3)4)16-10-7-5-9(6-8-10)11(15)17/h5-8,12,16H,1-4H3,(H2,15,17)
InChIKeyUPLQNKJYDOPVOJ-UHFFFAOYSA-N
XLogP3.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
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-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide (CID 79363324) is 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide is CC1(C)C(Nc2ccc(C(N)=S)cc2)C1(C)C.
What is the InChIKey of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide?
The InChIKey is UPLQNKJYDOPVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c1-13(2)12(14(13,3)4)16-10-7-5-9(6-8-10)11(15)17/h5-8,12,16H,1-4H3,(H2,15,17).
What are the key properties of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide?
4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide has a molecular weight of 248.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 79363324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).