1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea

C26H30N4OS — CID 4854213

IUPAC1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea
SMILESCCN1CCN(c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)c(C)c2)CC1
InChIInChI=1S/C26H30N4OS/c1-3-29-15-17-30(18-16-29)22-11-14-25(20(2)19-22)28-26(32)27-21-9-12-24(13-10-21)31-23-7-5-4-6-8-23/h4-14,19H,3,15-18H2,1-2H3,(H2,27,28,32)
InChIKeyNRSLOLOGBTUBCU-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.74
Rot. Bonds6

About 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea

1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 4854213) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID4854213
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea
SMILESCCN1CCN(c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)c(C)c2)CC1
InChIInChI=1S/C26H30N4OS/c1-3-29-15-17-30(18-16-29)22-11-14-25(20(2)19-22)28-26(32)27-21-9-12-24(13-10-21)31-23-7-5-4-6-8-23/h4-14,19H,3,15-18H2,1-2H3,(H2,27,28,32)
InChIKeyNRSLOLOGBTUBCU-UHFFFAOYSA-N
XLogP5.74
TPSA39.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea (CID 4854213) is 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea is CCN1CCN(c2ccc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)c(C)c2)CC1.
What is the InChIKey of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is NRSLOLOGBTUBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-3-29-15-17-30(18-16-29)22-11-14-25(20(2)19-22)28-26(32)27-21-9-12-24(13-10-21)31-23-7-5-4-6-8-23/h4-14,19H,3,15-18H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea?
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 446.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 4854213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).