[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C21H25F2N5S — CID 90904221

IUPAC[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESC[C@@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C21H25F2N5S/c1-14-11-27(12-15(2)28(14)13-16-6-4-3-5-7-16)20-9-18(22)17(8-19(20)23)10-25-26-21(24)29/h3-10,14-15H,11-13H2,1-2H3,(H3,24,26,29)/t14-,15+
InChIKeyKYWNZNRTZREVKB-GASCZTMLSA-N
MW417.53 g/mol
LogP3.23
Rot. Bonds5

About [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 90904221) has the molecular formula C21H25F2N5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID90904221
Molecular FormulaC21H25F2N5S
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC Name[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESC[C@@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C21H25F2N5S/c1-14-11-27(12-15(2)28(14)13-16-6-4-3-5-7-16)20-9-18(22)17(8-19(20)23)10-25-26-21(24)29/h3-10,14-15H,11-13H2,1-2H3,(H3,24,26,29)/t14-,15+
InChIKeyKYWNZNRTZREVKB-GASCZTMLSA-N
XLogP3.23
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.23
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-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 90904221) is [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is C[C@@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is KYWNZNRTZREVKB-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25F2N5S/c1-14-11-27(12-15(2)28(14)13-16-6-4-3-5-7-16)20-9-18(22)17(8-19(20)23)10-25-26-21(24)29/h3-10,14-15H,11-13H2,1-2H3,(H3,24,26,29)/t14-,15+.
What are the key properties of [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 417.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 90904221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).