[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C23H27Cl2F2N5S — CID 91165637

IUPAC[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCC(C)C[C@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)CCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H27Cl2F2N5S/c1-14(2)7-18-13-32(6-5-31(18)12-16-8-17(24)3-4-19(16)25)22-10-20(26)15(9-21(22)27)11-29-30-23(28)33/h3-4,8-11,14,18H,5-7,12-13H2,1-2H3,(H3,28,30,33)/t18-/m0/s1
InChIKeyPHZJANDHECRNTQ-SFHVURJKSA-N
MW514.47 g/mol
LogP5.18
Rot. Bonds7

About [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 91165637) has the molecular formula C23H27Cl2F2N5S and a molecular weight of 514.47 g/mol. Its IUPAC name is [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID91165637
Molecular FormulaC23H27Cl2F2N5S
Molecular Weight514.47 g/mol
Exact Mass513.13
IUPAC Name[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCC(C)C[C@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)CCN1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C23H27Cl2F2N5S/c1-14(2)7-18-13-32(6-5-31(18)12-16-8-17(24)3-4-19(16)25)22-10-20(26)15(9-21(22)27)11-29-30-23(28)33/h3-4,8-11,14,18H,5-7,12-13H2,1-2H3,(H3,28,30,33)/t18-/m0/s1
InChIKeyPHZJANDHECRNTQ-SFHVURJKSA-N
XLogP5.18
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.18
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)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 91165637) is [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is CC(C)C[C@H]1CN(c2cc(F)c(C=NNC(N)=S)cc2F)CCN1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is PHZJANDHECRNTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27Cl2F2N5S/c1-14(2)7-18-13-32(6-5-31(18)12-16-8-17(24)3-4-19(16)25)22-10-20(26)15(9-21(22)27)11-29-30-23(28)33/h3-4,8-11,14,18H,5-7,12-13H2,1-2H3,(H3,28,30,33)/t18-/m0/s1.
What are the key properties of [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 514.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91165637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).