[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

C21H24F3N5S — CID 76572167

IUPAC[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5S/c22-21(23,24)18-13-17(14-26-27-20(25)30)7-8-19(18)29-10-4-9-28(11-12-29)15-16-5-2-1-3-6-16/h1-3,5-8,13-14H,4,9-12,15H2,(H3,25,27,30)
InChIKeyCLAZAHYINSUOHF-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.58
Rot. Bonds5

About [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea

[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 76572167) has the molecular formula C21H24F3N5S and a molecular weight of 435.52 g/mol. Its IUPAC name is [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID76572167
Molecular FormulaC21H24F3N5S
Molecular Weight435.52 g/mol
Exact Mass435.17
IUPAC Name[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(N2CCCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5S/c22-21(23,24)18-13-17(14-26-27-20(25)30)7-8-19(18)29-10-4-9-28(11-12-29)15-16-5-2-1-3-6-16/h1-3,5-8,13-14H,4,9-12,15H2,(H3,25,27,30)
InChIKeyCLAZAHYINSUOHF-UHFFFAOYSA-N
XLogP3.58
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 76572167) is [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(N2CCCN(Cc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is CLAZAHYINSUOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5S/c22-21(23,24)18-13-17(14-26-27-20(25)30)7-8-19(18)29-10-4-9-28(11-12-29)15-16-5-2-1-3-6-16/h1-3,5-8,13-14H,4,9-12,15H2,(H3,25,27,30).
What are the key properties of [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea?
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 435.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).