2-(piperidin-1-ylamino)benzenecarbothioamide

C12H17N3S — CID 83015924

IUPAC2-(piperidin-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NN1CCCCC1
InChIInChI=1S/C12H17N3S/c13-12(16)10-6-2-3-7-11(10)14-15-8-4-1-5-9-15/h2-3,6-7,14H,1,4-5,8-9H2,(H2,13,16)
InChIKeyYORUXJODBYCQJC-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.13
Rot. Bonds3

About 2-(piperidin-1-ylamino)benzenecarbothioamide

2-(piperidin-1-ylamino)benzenecarbothioamide (PubChem CID 83015924) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-(piperidin-1-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(piperidin-1-ylamino)benzenecarbothioamide
PubChem CID83015924
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-(piperidin-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1NN1CCCCC1
InChIInChI=1S/C12H17N3S/c13-12(16)10-6-2-3-7-11(10)14-15-8-4-1-5-9-15/h2-3,6-7,14H,1,4-5,8-9H2,(H2,13,16)
InChIKeyYORUXJODBYCQJC-UHFFFAOYSA-N
XLogP2.13
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(piperidin-1-ylamino)benzenecarbothioamide?
The IUPAC name of 2-(piperidin-1-ylamino)benzenecarbothioamide (CID 83015924) is 2-(piperidin-1-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(piperidin-1-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-(piperidin-1-ylamino)benzenecarbothioamide is NC(=S)c1ccccc1NN1CCCCC1.
What is the InChIKey of 2-(piperidin-1-ylamino)benzenecarbothioamide?
The InChIKey is YORUXJODBYCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c13-12(16)10-6-2-3-7-11(10)14-15-8-4-1-5-9-15/h2-3,6-7,14H,1,4-5,8-9H2,(H2,13,16).
What are the key properties of 2-(piperidin-1-ylamino)benzenecarbothioamide?
2-(piperidin-1-ylamino)benzenecarbothioamide has a molecular weight of 235.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylamino)benzenecarbothioamide is sourced from PubChem (CID 83015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).