[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea

C19H22ClF2N5S — CID 142921349

IUPAC[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea
SMILESNC(=S)NNCc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1F
InChIInChI=1S/C19H22ClF2N5S/c20-15-4-1-13(2-5-15)12-26-7-9-27(10-8-26)16-6-3-14(17(21)18(16)22)11-24-25-19(23)28/h1-6,24H,7-12H2,(H3,23,25,28)
InChIKeyLZUMRGAFNCSLFW-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.78
Rot. Bonds6

About [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea

[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea (PubChem CID 142921349) has the molecular formula C19H22ClF2N5S and a molecular weight of 425.94 g/mol. Its IUPAC name is [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea
PubChem CID142921349
Molecular FormulaC19H22ClF2N5S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea
SMILESNC(=S)NNCc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1F
InChIInChI=1S/C19H22ClF2N5S/c20-15-4-1-13(2-5-15)12-26-7-9-27(10-8-26)16-6-3-14(17(21)18(16)22)11-24-25-19(23)28/h1-6,24H,7-12H2,(H3,23,25,28)
InChIKeyLZUMRGAFNCSLFW-UHFFFAOYSA-N
XLogP2.78
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea
CID 142921501
[[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylideneamino]thiourea
CID 76572404
1-benzyl-4-(2,3,4-trifluorophenyl)piperazine
CID 110452591
2-(4-chlorophenyl)-1-[4-(2,3,4-trifluorophenyl)piperazin-1-yl]ethanone
CID 113081149
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
[[2,5-difluoro-4-(methylamino)phenyl]methylamino]thiourea
CID 142921397
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)methyl]piperazine;dihydrochloride
CID 21275288
[4-[[4-(4-bromo-2-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methanol
CID 166679156
[2,3-difluoro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]methanamine
CID 107932907

Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea?
The IUPAC name of [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea (CID 142921349) is [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea.
What is the SMILES notation for [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea?
The canonical SMILES for [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea is NC(=S)NNCc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c(F)c1F.
What is the InChIKey of [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea?
The InChIKey is LZUMRGAFNCSLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5S/c20-15-4-1-13(2-5-15)12-26-7-9-27(10-8-26)16-6-3-14(17(21)18(16)22)11-24-25-19(23)28/h1-6,24H,7-12H2,(H3,23,25,28).
What are the key properties of [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea?
[[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea has a molecular weight of 425.94 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2,3-difluorophenyl]methylamino]thiourea is sourced from PubChem (CID 142921349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).