[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C19H21F3N6S — CID 76571999

IUPAC[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6S/c20-19(21,22)16-11-14(12-25-26-18(23)29)4-5-17(16)28-9-7-27(8-10-28)13-15-3-1-2-6-24-15/h1-6,11-12H,7-10,13H2,(H3,23,26,29)
InChIKeyXDEUCKGKTARJPY-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.59
Rot. Bonds5

About [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 76571999) has the molecular formula C19H21F3N6S and a molecular weight of 422.48 g/mol. Its IUPAC name is [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID76571999
Molecular FormulaC19H21F3N6S
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6S/c20-19(21,22)16-11-14(12-25-26-18(23)29)4-5-17(16)28-9-7-27(8-10-28)13-15-3-1-2-6-24-15/h1-6,11-12H,7-10,13H2,(H3,23,26,29)
InChIKeyXDEUCKGKTARJPY-UHFFFAOYSA-N
XLogP2.59
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 76571999) is [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCN(Cc3ccccn3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is XDEUCKGKTARJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6S/c20-19(21,22)16-11-14(12-25-26-18(23)29)4-5-17(16)28-9-7-27(8-10-28)13-15-3-1-2-6-24-15/h1-6,11-12H,7-10,13H2,(H3,23,26,29).
What are the key properties of [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 422.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76571999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).