[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea

C19H22ClF2N5S — CID 142921501

IUPAC[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea
SMILESNC(=S)NNCc1cc(F)c(N2CCN(Cc3cccc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C19H22ClF2N5S/c20-15-3-1-2-13(8-15)12-26-4-6-27(7-5-26)18-16(21)9-14(10-17(18)22)11-24-25-19(23)28/h1-3,8-10,24H,4-7,11-12H2,(H3,23,25,28)
InChIKeyXMACSHHXFMFZMA-UHFFFAOYSA-N
MW425.94 g/mol
LogP2.78
Rot. Bonds6

About [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea

[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea (PubChem CID 142921501) has the molecular formula C19H22ClF2N5S and a molecular weight of 425.94 g/mol. Its IUPAC name is [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea.

Molecular Properties

Compound Name[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea
PubChem CID142921501
Molecular FormulaC19H22ClF2N5S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea
SMILESNC(=S)NNCc1cc(F)c(N2CCN(Cc3cccc(Cl)c3)CC2)c(F)c1
InChIInChI=1S/C19H22ClF2N5S/c20-15-3-1-2-13(8-15)12-26-4-6-27(7-5-26)18-16(21)9-14(10-17(18)22)11-24-25-19(23)28/h1-3,8-10,24H,4-7,11-12H2,(H3,23,25,28)
InChIKeyXMACSHHXFMFZMA-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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Frequently Asked Questions

What is the IUPAC name of [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea?
The IUPAC name of [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea (CID 142921501) is [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea.
What is the SMILES notation for [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea?
The canonical SMILES for [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea is NC(=S)NNCc1cc(F)c(N2CCN(Cc3cccc(Cl)c3)CC2)c(F)c1.
What is the InChIKey of [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea?
The InChIKey is XMACSHHXFMFZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5S/c20-15-3-1-2-13(8-15)12-26-4-6-27(7-5-26)18-16(21)9-14(10-17(18)22)11-24-25-19(23)28/h1-3,8-10,24H,4-7,11-12H2,(H3,23,25,28).
What are the key properties of [[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea?
[[4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-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-[(3-chlorophenyl)methyl]piperazin-1-yl]-3,5-difluorophenyl]methylamino]thiourea is sourced from PubChem (CID 142921501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).