[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea

C17H25F2N5OS — CID 142921497

IUPAC[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea
SMILESNC(=S)NNCc1cc(F)c(N2CCN(CC3CCCO3)CC2)cc1F
InChIInChI=1S/C17H25F2N5OS/c18-14-9-16(15(19)8-12(14)10-21-22-17(20)26)24-5-3-23(4-6-24)11-13-2-1-7-25-13/h8-9,13,21H,1-7,10-11H2,(H3,20,22,26)
InChIKeyHCMIDISHOCZFCY-UHFFFAOYSA-N
MW385.48 g/mol
LogP1.10
Rot. Bonds6

About [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea

[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea (PubChem CID 142921497) has the molecular formula C17H25F2N5OS and a molecular weight of 385.48 g/mol. Its IUPAC name is [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea.

Molecular Properties

Compound Name[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea
PubChem CID142921497
Molecular FormulaC17H25F2N5OS
Molecular Weight385.48 g/mol
Exact Mass385.17
IUPAC Name[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea
SMILESNC(=S)NNCc1cc(F)c(N2CCN(CC3CCCO3)CC2)cc1F
InChIInChI=1S/C17H25F2N5OS/c18-14-9-16(15(19)8-12(14)10-21-22-17(20)26)24-5-3-23(4-6-24)11-13-2-1-7-25-13/h8-9,13,21H,1-7,10-11H2,(H3,20,22,26)
InChIKeyHCMIDISHOCZFCY-UHFFFAOYSA-N
XLogP1.10
TPSA65.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea?
The IUPAC name of [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea (CID 142921497) is [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea.
What is the SMILES notation for [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea?
The canonical SMILES for [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea is NC(=S)NNCc1cc(F)c(N2CCN(CC3CCCO3)CC2)cc1F.
What is the InChIKey of [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea?
The InChIKey is HCMIDISHOCZFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5OS/c18-14-9-16(15(19)8-12(14)10-21-22-17(20)26)24-5-3-23(4-6-24)11-13-2-1-7-25-13/h8-9,13,21H,1-7,10-11H2,(H3,20,22,26).
What are the key properties of [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea?
[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea has a molecular weight of 385.48 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea is sourced from PubChem (CID 142921497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).