[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C27H29F2N5OS — CID 91242614

IUPAC[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@@H](COCc3ccccc3)C2)cc1F
InChIInChI=1S/C27H29F2N5OS/c28-24-14-26(25(29)13-22(24)15-31-32-27(30)36)34-12-11-33(16-20-7-3-1-4-8-20)23(17-34)19-35-18-21-9-5-2-6-10-21/h1-10,13-15,23H,11-12,16-19H2,(H3,30,32,36)/t23-/m1/s1
InChIKeySIEZEJSOOLNQSE-HSZRJFAPSA-N
MW509.63 g/mol
LogP4.04
Rot. Bonds9

About [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 91242614) has the molecular formula C27H29F2N5OS and a molecular weight of 509.63 g/mol. Its IUPAC name is [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID91242614
Molecular FormulaC27H29F2N5OS
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@@H](COCc3ccccc3)C2)cc1F
InChIInChI=1S/C27H29F2N5OS/c28-24-14-26(25(29)13-22(24)15-31-32-27(30)36)34-12-11-33(16-20-7-3-1-4-8-20)23(17-34)19-35-18-21-9-5-2-6-10-21/h1-10,13-15,23H,11-12,16-19H2,(H3,30,32,36)/t23-/m1/s1
InChIKeySIEZEJSOOLNQSE-HSZRJFAPSA-N
XLogP4.04
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 91242614) is [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(Cc3ccccc3)[C@@H](COCc3ccccc3)C2)cc1F.
What is the InChIKey of [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is SIEZEJSOOLNQSE-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F2N5OS/c28-24-14-26(25(29)13-22(24)15-31-32-27(30)36)34-12-11-33(16-20-7-3-1-4-8-20)23(17-34)19-35-18-21-9-5-2-6-10-21/h1-10,13-15,23H,11-12,16-19H2,(H3,30,32,36)/t23-/m1/s1.
What are the key properties of [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 509.63 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91242614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).