2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide

C12H18N4S — CID 122525160

IUPAC2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide
SMILESNNC(=S)c1cc(N2CCCCC2)ccc1N
InChIInChI=1S/C12H18N4S/c13-11-5-4-9(8-10(11)12(17)15-14)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,13-14H2,(H,15,17)
InChIKeyCLPBGGSMRDKDMP-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.40
Rot. Bonds2

About 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide

2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide (PubChem CID 122525160) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide.

Molecular Properties

Compound Name2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide
PubChem CID122525160
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide
SMILESNNC(=S)c1cc(N2CCCCC2)ccc1N
InChIInChI=1S/C12H18N4S/c13-11-5-4-9(8-10(11)12(17)15-14)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,13-14H2,(H,15,17)
InChIKeyCLPBGGSMRDKDMP-UHFFFAOYSA-N
XLogP1.40
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-5-piperidin-1-ylbenzenecarbothiohydrazide?
The IUPAC name of 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide (CID 122525160) is 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide.
What is the SMILES notation for 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide?
The canonical SMILES for 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide is NNC(=S)c1cc(N2CCCCC2)ccc1N.
What is the InChIKey of 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide?
The InChIKey is CLPBGGSMRDKDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-11-5-4-9(8-10(11)12(17)15-14)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,13-14H2,(H,15,17).
What are the key properties of 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide?
2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide has a molecular weight of 250.37 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-piperidin-1-ylbenzenecarbothiohydrazide is sourced from PubChem (CID 122525160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).