[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C20H21ClF3N5S — CID 90866303

IUPAC[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)c1F
InChIInChI=1S/C20H21ClF3N5S/c21-16-3-1-4-17(23)15(16)12-28-5-2-6-29(8-7-28)18-10-14(22)9-13(19(18)24)11-26-27-20(25)30/h1,3-4,9-11H,2,5-8,12H2,(H3,25,27,30)
InChIKeyGNVVOTJSIZXSAB-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.64
Rot. Bonds5

About [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 90866303) has the molecular formula C20H21ClF3N5S and a molecular weight of 455.94 g/mol. Its IUPAC name is [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID90866303
Molecular FormulaC20H21ClF3N5S
Molecular Weight455.94 g/mol
Exact Mass455.12
IUPAC Name[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)c1F
InChIInChI=1S/C20H21ClF3N5S/c21-16-3-1-4-17(23)15(16)12-28-5-2-6-29(8-7-28)18-10-14(22)9-13(19(18)24)11-26-27-20(25)30/h1,3-4,9-11H,2,5-8,12H2,(H3,25,27,30)
InChIKeyGNVVOTJSIZXSAB-UHFFFAOYSA-N
XLogP3.64
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.64
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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Related Compounds

[[5-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572479
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]furan-2-yl]methylideneamino]thiourea
CID 76572534
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[2,5-difluoro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572512
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
[[3-bromo-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572228
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643

Frequently Asked Questions

What is the IUPAC name of [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 90866303) is [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)cc(N2CCCN(Cc3c(F)cccc3Cl)CC2)c1F.
What is the InChIKey of [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is GNVVOTJSIZXSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5S/c21-16-3-1-4-17(23)15(16)12-28-5-2-6-29(8-7-28)18-10-14(22)9-13(19(18)24)11-26-27-20(25)30/h1,3-4,9-11H,2,5-8,12H2,(H3,25,27,30).
What are the key properties of [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 455.94 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 90866303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).