[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C20H21F2N5S — CID 91089075

IUPAC[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cc1F
InChIInChI=1S/C20H21F2N5S/c21-17-8-19(18(22)6-14(17)9-24-25-20(23)28)27-12-15-7-16(27)11-26(15)10-13-4-2-1-3-5-13/h1-6,8-9,15-16H,7,10-12H2,(H3,23,25,28)/t15-,16-/m0/s1
InChIKeyVKJHIHIGKQRURH-HOTGVXAUSA-N
MW401.49 g/mol
LogP2.60
Rot. Bonds5

About [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 91089075) has the molecular formula C20H21F2N5S and a molecular weight of 401.49 g/mol. Its IUPAC name is [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID91089075
Molecular FormulaC20H21F2N5S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cc1F
InChIInChI=1S/C20H21F2N5S/c21-17-8-19(18(22)6-14(17)9-24-25-20(23)28)27-12-15-7-16(27)11-26(15)10-13-4-2-1-3-5-13/h1-6,8-9,15-16H,7,10-12H2,(H3,23,25,28)/t15-,16-/m0/s1
InChIKeyVKJHIHIGKQRURH-HOTGVXAUSA-N
XLogP2.60
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.60
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'}

Analyze [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 91089075) is [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)cc1F.
What is the InChIKey of [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is VKJHIHIGKQRURH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H21F2N5S/c21-17-8-19(18(22)6-14(17)9-24-25-20(23)28)27-12-15-7-16(27)11-26(15)10-13-4-2-1-3-5-13/h1-6,8-9,15-16H,7,10-12H2,(H3,23,25,28)/t15-,16-/m0/s1.
What are the key properties of [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 401.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91089075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).