[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea

C18H25F2N5S — CID 76572537

IUPAC[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C18H25F2N5S/c19-15-10-13(12-22-23-18(21)26)11-16(20)17(15)25-8-6-24(7-9-25)14-4-2-1-3-5-14/h10-12,14H,1-9H2,(H3,21,23,26)
InChIKeyDCXFMPZILRHMLJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.59
Rot. Bonds4

About [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea

[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 76572537) has the molecular formula C18H25F2N5S and a molecular weight of 381.50 g/mol. Its IUPAC name is [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea
PubChem CID76572537
Molecular FormulaC18H25F2N5S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(C3CCCCC3)CC2)c(F)c1
InChIInChI=1S/C18H25F2N5S/c19-15-10-13(12-22-23-18(21)26)11-16(20)17(15)25-8-6-24(7-9-25)14-4-2-1-3-5-14/h10-12,14H,1-9H2,(H3,21,23,26)
InChIKeyDCXFMPZILRHMLJ-UHFFFAOYSA-N
XLogP2.59
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.59
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-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea (CID 76572537) is [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(C3CCCCC3)CC2)c(F)c1.
What is the InChIKey of [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is DCXFMPZILRHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5S/c19-15-10-13(12-22-23-18(21)26)11-16(20)17(15)25-8-6-24(7-9-25)14-4-2-1-3-5-14/h10-12,14H,1-9H2,(H3,21,23,26).
What are the key properties of [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea?
[[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 381.50 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(4-cyclohexylpiperazin-1-yl)-3,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).