1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C19H30FN5OS — CID 9175665

IUPAC1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCCN1CCN(c2ccc(/C(C)=N\NC(=S)N[C@H](C)COC)cc2F)CC1
InChIInChI=1S/C19H30FN5OS/c1-5-24-8-10-25(11-9-24)18-7-6-16(12-17(18)20)15(3)22-23-19(27)21-14(2)13-26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,21,23,27)/b22-15-/t14-/m1/s1
InChIKeyZCCZUYBZQFGFSN-HHSBIGSDSA-N
MW395.55 g/mol
LogP2.19
Rot. Bonds7

About 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175665) has the molecular formula C19H30FN5OS and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9175665
Molecular FormulaC19H30FN5OS
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCCN1CCN(c2ccc(/C(C)=N\NC(=S)N[C@H](C)COC)cc2F)CC1
InChIInChI=1S/C19H30FN5OS/c1-5-24-8-10-25(11-9-24)18-7-6-16(12-17(18)20)15(3)22-23-19(27)21-14(2)13-26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,21,23,27)/b22-15-/t14-/m1/s1
InChIKeyZCCZUYBZQFGFSN-HHSBIGSDSA-N
XLogP2.19
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.19
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 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9175665) is 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is CCN1CCN(c2ccc(/C(C)=N\NC(=S)N[C@H](C)COC)cc2F)CC1.
What is the InChIKey of 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is ZCCZUYBZQFGFSN-HHSBIGSDSA-N. The full InChI is InChI=1S/C19H30FN5OS/c1-5-24-8-10-25(11-9-24)18-7-6-16(12-17(18)20)15(3)22-23-19(27)21-14(2)13-26-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H2,21,23,27)/b22-15-/t14-/m1/s1.
What are the key properties of 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 395.55 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).